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Abstract Developing economical and high‐performing sensitizers is crucial in advancing dye‐sensitized solar cells (DSSCs) and optoelectronics. This research paper explores the potential of novel red light‐absorbing organic dyes based on Indolo[3,2‐b]carbazole (ICZ) as the donor applied in co‐sensitizer‐free DSSCs for breakthroughs in photovoltaic (PV) applications. DFT and TD‐DFT based computational methods were employed to calculate the conduction band levels, electron injection capabilities, and power conversion efficiency (PCE) of metal‐free organic dyes (ICZ1–ICZ9) having D‐A‐π‐A architecture. Comprehensive analyses included NBO, DOS, FMO, ICT, MEP, binding energy, and TDM analysis. Quantum chemical calculations of the structural, photochemical, and electrochemical properties, as well as the key parameters, reveals that all the designed dyes could be an excellent candidate for high‐efficiency DSSCs due the small energy gap (2.130–1.947 eV), longer wavelength absorption (759.47–520.63 nm), longer lifetimes (15.65–6.67 ns), a lower ΔGreg (0.29–0.14 eV), a significant dipole moment changes (31.489–16.195D), LHE (0.95‐0.46), the large qCT (0.962–0.689), small DCT (7.657, 4.897 Å), and VOC (1.13–0.86 eV). This quantum simulation showed that, when compared to reference D8, the photovoltaic dyes ICZ8, ICZ2, and ICZ7 are recognized as being eye‐catching. Furthermore, dye@(TiO2)9 cluster model results demonstrate promising prospects for enhancing the photovoltaic (PV) performance of ICZ1–ICZ9 dyes by electron injection and conduction band (CB) engineering. This study will help the experimentalists for developing ICZ‐based PVs as more efficient and sustainable energy solutions.

Abstract Background Potassium nitrate poisoning is a rare but potentially serious condition that can result in methemoglobinemia and subsequent cyanosis. This case report presents a unique instance of rapid-onset methemoglobinemia resulting from the ingestion of a traditional medicine preparation containing potassium nitrate, known as “kalmi shora.” Case presentation A 14-year-old Pakistani boy reported to the emergency department with a history of sudden-onset headache, drowsiness agitation, irritability, and generalized cyanosis. Pulse oximetry showed a concerning oxygen saturation level of 58%, whereas arterial blood gas analysis revealed a normal partial pressure of oxygen (90 mmHg). The profile of abrupt onset of symptoms, generalized cyanosis, and the discrepancy between the partial pressure of oxygen and oxygen saturation readings necessitated a comprehensive assessment including inquiries into potential toxins. The peculiar appearance of the blood, resembling chocolate in color, further indicated the possibility of methemoglobinemia. The patient was successfully treated with methylene blue, leading to a prompt resolution of symptoms. Conclusion This case highlights the significance of considering toxin exposures, such as traditional-medicine-induced poisoning, in emergency settings. The report contributes to the medical literature by highlighting the potential risks associated with traditional remedies and emphasizes the critical role of prompt diagnosis and intervention in optimizing patient outcomes. Recognition of the specific etiology of methemoglobinemia, in this case, traditional medicine ingestion, is essential for effective management in emergency medicine.

This investigation portrays the phytochemical screening, green synthesis, characterization of Fe and Zn nanoparticles, their antibacterial, anti-inflammation, cytotoxicity, and anti-thrombolytic activities. Four dissimilar solvents such as, n-hexane, chloroform, ethyl acetate and n-butanol were used to prepare the extracts of Phlomis cashmeriana Royle ex Benth. This is valued medicinal plant (Family Lamiaceae), native to mountains of Afghanistan and Kashmir. In the GC-MS study of its extract, the identified phytoconstituents have different nature such as terpenoids, alcohol and esters. The synthesized nanoparticles were characterized by SEM, UV, XRD, and FT-IR. The phytochemical analysis showed that the plant contains TPC (total phenolic content) 297.51 mg GAE/g and TFC (total flavonoid content) 467.24 mg CE/g. The cytotoxicity values have shown that the chloroform, n-butanol and aqueous extracts were more toxic than other extracts. The anti-inflammatory potential of n-butanol and aqueous extracts was found higher than all other extracts. Chloroform and n-hexane extracts have low MIC values against both E. coli and S. aureus bacterial strains. Chloroform and aqueous extracts have great anti-thrombolytic potential than all other extracts. Overall, this study successfully synthesized the nanoparticles and provides evidence that P. cashmeriana have promising bioactive compounds that could serve as potential source in the drug formulation.

In the current study, a series of A1–π–A2–π–A1 type bisisoindigo-based organic compounds (BTIND1–BTIND9) were designed via the structural tailoring of the reference compound (BTINR) at terminal acceptors for the organic solar cells (OSCs). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) approaches were utilized to estimate the influence of end-capped engineering over their photovoltaic properties of BTIND1–BTIND9. After their structural optimization, various analyses like, open circuit voltage (Voc), absorption spectra (λmax), frontier molecular orbitals (FMOs), density of states (DOS), binding energy (Eb) and transition density matrix (TDM) were performed at the B3LYP/6-311G(d,p) level. The band gaps range of the engineered molecules was observed as 1.776–1.649 eV, lesser than the BTINR reference (1.812 eV). Their TDM and DOS details further revealed electronic charge transfer in the designed derivatives. The higher λmax values were found in the visible and near-infrared regions i.e., 666.904–701.149 nm in the chloroform solvent and 661.778–895.581 nm in the gaseous phase. Furthermore, their open-circuit voltage (Voc) was determined with PTB7 donor polymer and showed significant values. Among all, BTIND5, BTIND7 and BTIND8 compounds were investigated with remarkable photovoltaic properties. These chromophores possessed least energy gaps (1.649, 1.668 and 1.664 eV) and bathochromic shifts (698.070, 699.646 and 701.149 nm) with least binding energies and prominent Voc results. The above-mentioned outcomes demonstrate that the end-capped modification of bisisoindigo-based molecule is an effective strategy to obtain highly efficient OSCs.

Cell-free massive MIMO (CF-mMIMO) networks leverage seamless cooperation among numerous access points to serve a large number of users over the same time/frequency resources. This paper addresses the challenges of pilot and data power control, as well as pilot assignment, in the uplink of a cell-free massive MIMO (CF-mMIMO) network, where the number of users significantly exceeds that of the available orthogonal pilots. We first derive the closed-form expression of the achievable uplink rate of a user. Subsequently, harnessing the universal function approximation capability of artificial neural networks, we introduce a novel multi-task deep learning-based approach for joint power control and pilot assignment, aiming to maximize the minimum user rate. Our proposed method entails the design and unsupervised training of a deep neural network (DNN), employing a custom loss function specifically tailored to perform joint power control and pilot assignment, while simultaneously limiting the total network power usage. Extensive simulations demonstrate that our method outperforms the existing power control and pilot assignment strategies in terms of achievable network throughput, minimum user rate, and per-user energy consumption. The model versatility and adaptability are assessed by simulating two different scenarios, namely a urban macro (UMa) and an industrial one.

With the increase in the growing rate of municipal solid waste throughout the world and due to the high moisture and organic components of the organic fraction of municipal solid waste, dry anaerobic digestion has become the future direction to cope with this waste while reducing the impact on the environment, including climate change. Dry anaerobic digestion has become a promising technology that converts the organic fraction of municipal solid waste into combustible biogases, which can be used as an alternative energy source. However, the technology faces several challenges that must be addressed to enhance its performance and adoption. This paper provides a comprehensive analysis of the current technologies used for dry anaerobic digestion in OFMSW and delves into the various factors that influence the performance of these technologies. This review paper also identifies and discusses the challenges faced in optimizing and scaling up these technologies, such as feedstock pretreatment requirements, characteristics of inoculum, and other crucial parameters.

For the first time, density functional theory (DFT) calculations have been employed for the measurement of the structural, mechanical, optical, and electrical properties of a bismuth-layered structure ferroelectrics (BLSFs) family member possessing an orthorhombic structure with Cmc21 space group. Based on the exchange–correlation approximation, our calculations show that Pb2Bi4Ti5O18 possesses an indirect band gap, while the materials X2Bi4Ti5O18 (X = Ba, Ca, and Sr) demonstrate direct band gap, where the estimated density functional fundamental band gap values lie between 1.84 to 2.33 eV, which are ideal for photovoltaic applications. The optical performance of these materials has been investigated by tuning the band gaps. The materials demonstrated outstanding optical characteristics, such as high absorption coefficients and low reflection. They exhibited impressive absorption coefficient (α = 105 cm−1) throughout a broad energy range, especially in the visible spectrum (105 cm−1 region). The findings show that the compounds demonstrate lower reflectivity in the visible and UV regions, making them suitable for single-junction photovoltaic cells and optoelectronic applications. The Voigt–Reuss–Hill averaging technique has been employed to derive elastic parameters like bulk modulus (B), Young’s modulus, shear modulus (G), the Pugh ratio (B/G) and the Frantesvich ratio (G/B) at 0.1 GPa. The mechanical stability of the compounds was analyzed using the Born stability criteria. Pugh’s ratio and Frantesvich’s ratio show that all the compounds are ductile, making them ideal for flexible optical applications.

Objective: To assess whether monitoring the peak systolic velocity (PSV) in the middle cerebral artery (MCA) was a useful, non-invasive method for predicting anaemia in fetuses. Study Design: Cross-sectional study Place and Duration of Study: Armed Forces Institute of Radiology, Rawalpindi Pakistan, from Feb and Aug 2022. Methodology: Fifty pregnant women who did not have hydropic babies were included. The peak systolic velocity (PSV) was measured in the middle cerebral artery (MCA). A positive result was determined when the MCA-PSV value exceeded 1.5 multiples of the median (MoM). The blood samples obtained from neonates were forwarded to the hospital laboratory to estimate haemoglobin levels shortly after birth. The outcome of the method (MoM) was observed and subsequently compared with neonatal haemoglobin levels. Results: 60% of neonates were anaemic according to middle MCA-PSV while the haematology laboratory reported 74% of neonates as anaemic according to cut-off haemoglobin of less than 13.5gm/dl. Sensitivity, specificity, positive predictive value (PPV), negative predictive value (NPV), and accuracy of the MCA-PSV in detecting the anaemia were 93.75%, 61.1%, 81.08%, 84.62%, and 82%, respectively. Conclusion: MCA-PSV Doppler is deemed valuable as a diagnostic technique for fetal anaemia, albeit secondary to the primary approach of neonatal haemoglobin estimation upon birth.

Abstract Food bioactive compounds have a beneficial biological effect on human health, fending off cancer, cardiovascular disease, metabolic syndrome, and neurodegenerative disease, among other noncommunicable diseases and neurodegenerative disorders. Secondary metabolites like polyphenols, glucosinolates, carotenoids, vitamins, terpenoids, saponins, and fibers have been linked to these health benefits due to their antioxidant, antiatherogenic, anti‐inflammatory, antimicrobial, cardioprotective, and vasodilator properties. This review comprehensively illustrates the extraction of bioactive compounds in food formulations along plant wastes and provides insight into the efficient delivery systems for health‐promoting compounds. There is an insight into how to choose which bioactive to use, how to extract them in a bioavailable state, and how to include and deliver them. Grapes, garlic, sweet potato leaves, cactus pears, beetroot, amaranth, Picea abies bark waste, olive leaves, and black plum are discussed comprehensively in terms of extraction and health benefits. The novel and emerging technologies are discussed in detail, and a comprehensive review and comparison with conventional methods are presented. The significant health benefits associated with bioactive compounds are also discussed.

This study provides a high-level overview of alternative energy sources that can be harnessed to power agricultural operations, focusing on renewable energy technologies. When thinking about the overall economy around the globe, agriculture is vital. Energy is required at each step of production, from fertilizer production to fueling tractors for planting and harvesting. The high energy prices and unpredictable energy market significantly affect the input energy costs. Energy efficiency methods, when properly applied, and the use of farm’s renewable energy sources could assist agricultural producers in saving energy-related costs. Renewable energy resources in the form of solar, biomass, wind, and geothermal energy are abundantly available in the agriculture sector. This review aims to explore renewable energy as an alternative energy source for efficient energy management in agriculture. It discusses the potential benefits, challenges, and opportunities associated with adopting renewable energy technologies in the agricultural sector. Our research adds value by presenting a comprehensive overview of alternative energy sources and their applicability in energy management. By highlighting the benefits and potential challenges associated with each option, we provide valuable insights for agricultural stakeholders and researchers aiming to transition toward sustainable energy practices in the sector. Better energy management is intertwined with problems that need a broader strategy than has so far been used. In a nutshell, transitioning to alternative energy sources for energy management in agriculture holds great promise for reducing greenhouse gas emissions, improving energy efficiency, and promoting sustainability in food production. However, successful implementation requires addressing technical, economic, and policy barriers while fostering knowledge dissemination and capacity building among farmers and stakeholders.

Households in developing countries rely on traditional cooking methods despite low-efficiency and high risks of air pollution and health. Various improved biomass cookstove technologies have been developed to address this issue, but there is still room for improvement in biomass cooking technology. This research aims to enhance the biomass cookstove by investigating its performance under different air inlet conditions using computational fluid dynamics analysis. The impact of air flow rate and the position of the secondary air inlet on the thermal efficiency of the biomass cookstove is examined. The eddy dissipation combustion model and k-epsilon turbulence model are utilized in ANSYS Fluent to simulate the combustion process. The cookstove's performance is assessed at three different air flow rates (0.01, 0.02, and 0.03 kg/s) and at two different secondary air inlet positions. The highest thermal efficiency is observed at secondary air inlet located 50 mm below the outlet at a flow rate of 0.03 kg/s. The computational findings from this investigation show a significant connection between the air inlet conditions and the thermal efficiency of the biomass cookstove. Repositioning the secondary air inlet to a location with more available space for complete combustion improves thermal efficiency compared to traditional designs.

Amino acid ionic liquids (AAILs) have gained significant attention as green solvents that are biocompatible, biodegradable, and useful in various applications, including catalysts, absorbents, and solvents. This study investigates the detailed interactions of three amino acid anions (glycine [Gly]-, histidine [His]-, and arginine [Arg]-) with the cation 1-methoxylbutyl-3-methylimidazolium [MOBMIM]+ and their role in CO2 absorption using quantum mechanical calculations and molecular dynamics (MD) simulations. The Density Functional Theory (DFT) calculations elucidate the reaction mechanisms underlying CO2 absorption and cycloaddition, and facilitate a comparative analysis of the impact of different amino acids on these reactions, and the synergies between them. Notably, arginine displays superior CO2 absorption capacity in comparison to glycine and histidine. Additionally, the cycloaddition reaction with CO2 exhibits a lower energy barrier when arginine is involved. Insights from the MD simulations highlight the higher level of electrostatic interaction between [MOBMIM]+[Arg]- and CO2, relative to the other studied molecules. Moreover, the Lennard Jones interaction emerges as the dominant type of interaction in these systems. The diffusion coefficient for CO2 was highest when interacting with [MOBMIM]+[Gly]-, followed by [MOBMIM]+[Arg]-. Consequently, both MD and DFT investigations converge to suggest that [MOBMIM]+[Arg]- followed by [MOBMIM]+[Gly]- may serve as advantageous choices for CO2 fixation and cycloaddition. The findings from this study underscore the considerable potential of the investigated AAILs as materials conducive to CO2 capture and utilization, thus paving the way for the integration of CO2 capture into valuable chemical products.

In this manuscript, for the first time, the exploration of the microstructural, ferroelectric, piezoelectric, and dielectric performances are measured for Sm-ion-influenced pseudo-cubic, morphotropic phase boundary (MPB) regional 0.62BiFeO3−0.38SrTiO3:xwt%Sm2O3 (BFST:xSm) ceramics with x = 0–0.25. All the compositions maintained their pseudo-cubic MPB structural stability. The composition of BFST:0.15Sm ceramics exhibited an excellent remnant polarization (Pr) of ~52.11 μC/cm2, an enhanced d33 of 101 pC/N, and the highest relative dielectric constant (ɛr) of ~1152, which are much improved as compared to that of pure BFST ceramics. BFST:0.15Sm ceramics demonstrated a Curie temperature (TC) of 378 °C. Moreover, the composition exhibited high thermal stability for d33 72 pC/N (only a 28% decrease), even at a high temperature of 300 °C. Such outstanding outcomes make BFST:0.15Sm ceramics an ideal applicant for high-temperature piezoelectric applications.

Seaweed-based films have emerged as a promising solution for sustainable food packaging due to their renewable sourcing, biodegradability, and functional properties. This review provides an in-depth analysis of seaweed-based films, focusing on their properties, incorporation of essential oils, applications in food packaging, and future directions. The advantages of seaweed-based films include their renewable and abundant source, biodegradability, and favorable barrier properties. The review explores the physical and mechanical properties, barrier properties, and safety considerations of seaweed-based films. Additionally, it discusses the incorporation of essential oils into seaweed-based films and their potential benefits. Current and potential applications of seaweed-based films in food packaging, ranging from fresh produce to dairy products, are examined, along with the advantages and challenges associated with their use. A comparison with other sustainable packaging options is provided. Furthermore, the review highlights future research directions in developing seaweed-based films, such as improving mechanical properties, extending shelf life, scaling up production, reducing costs, and innovation in formulation. Overall, seaweed-based films offer a promising and sustainable alternative for food packaging, with ongoing research and development driving their advancement and potential for a more environmentally friendly packaging industry.

One of the key challenges in tone mapping is to preserve the perceptual quality of high dynamic range (HDR) images when mapping them to standard dynamic range (SDR) displays. Traditional tone mapping operators (TMOs) compress the luminance of HDR images without considering the surround and display conditions emanating into suboptimal results. Current research addresses this challenge by incorporating perceptual color appearance attributes. In this work, we propose a TMO (TMOz) that leverages CIECAM16 perceptual attributes, i.e., brightness, colorfulness, and hue. TMOz accounts for the effects of both the surround and the display conditions to achieve more optimal colorfulness reproduction. The perceptual brightness is compressed, and the perceptual color scales, i.e., colorfulness and hue are derived from HDR images by employing CIECAM16 color adaptation equations. A psychophysical experiment was conducted to automate the brightness compression parameter. The model employs fully automatic and adaptive approach, obviating the requirement for manual parameter selection. TMOz was evaluated in terms of contrast, colorfulness and overall image quality. The objective and subjective evaluation methods revealed that the proposed model outperformed the state-of-the-art TMOs.

Objective: To determine the frequency of aspergilloma in clinically diagnosed and undiagnosed patients of cavitatory pulmonary tuberculosis. Study Design: Cross-sectional study. Place and Duration of Study: Armed Forces Institute of Radiology, and Imaging Rawalpindi Pakistan, from May to Oct 2019. Methodology: Total of 236 patients with clinically diagnosed or having suspicion of cavitatory pulmonary tuberculosis were included. High-resolution computed tomography showing a single or multiple well defined cavities within consolidation with cavities having aspergilloma, nodules with tree in bud configuration in upper lobes of lung or superior segments of lower lobes were recorded. Results: Out of these 236 patients, 140(59.32%) were males and 96(40.68%) were females. The age of patients ranged from 18- 70 years with mean age of 43.56±10.13 years. In our study, aspergilloma in clinically diagnosed and undiagnosed patients of cavitatory pulmonary tuberculosis was found in 27(11.44%) patients. Conclusion: This study revealed that incidence of aspergilloma in clinically diagnosed and undiagnosed patients of cavitatory pulmonary tuberculosis is quite high.

The present work described the synthetic procedure adopted for the synthesis of bis-indole-based triazine derivatives via a series of reactions. All the compounds were synthesized through a stepwise reaction. After being confirmation through thin-layer chromatography (TLC) these compounds were characterized through various spectroscopic techniques including 1HNMR, 13CNMR and HREI-MS and evaluated against beta-glucuronidase in the presence of standard drug D-saccharic acid 1,4 lactone (IC50 = 31.2 ± 1.0 µM). Most of the synthesized derivatives were found with better to good inhibitory potentials (IC50 = 5.30 ± 2.0 µM to 33.10 ± 1.0 µM). SAR explains better results of analogs due to the presence of varied substituents on the aromatic rings. In this regard, the excellent potential was shown by analogs 1, 3, 6, 8 and 9 with IC50 = 5.30 ± 2.0, 7.10 ± 4.0, 6.10 ± 3.0, 8.40 ± 1.0 and 7.20 ± 3.0 µM respectively). In addition, all the synthesized analogs were evaluated for anti-cancer and anti-bacterial (E. coli) activities in which the targeted compounds were found with significant potentials in the presence of standard drugs Tetrandrineb (IC50 = 1.37 ± 0.10 µM) and streptomycin respectively. These derivatives were further subjected to molecular docking studies in order to investigate better binding sites with distance. Additionally, ADME properties for the synthesized compounds were also explored the drug like properties of the synthesized compounds.

Here, we discuss the synthesis of thiosemicarbazide derivatives based on benzoxazole. These compounds were obtained via sequence of reactions. The targeted products were confirmed using a number of spectroscopic methods, including NMR (1H and 13C) and EI-MS. After spectral confirmation all the synthesized compounds were evaluated for urease and β-Glucuronidase inhibitory activity in order to explore their biological significances in the presence of standard drug thiourea (IC50 = 21.86 ± 0.40) and D-saccharic acid 1,4-lactone (IC50 value 22.00 ± 1.10 µM) respectively. Among the evaluated series, compounds 14 and 15 (1.10 and 0.01 and 2.20 and 0.60) were shown to have slightly greater potential than standard drugs. Anti-nematodal activity was also employed to explore the cytotoxic nature of synthesized analogs. In order to establish the binding relationship with enzyme active sites, molecular docking experiments were done and directions for compound modification based on SAR features were addressed. In addition, ADMET prediction study also investigated to found drug like properties of the potential analogs.

Abstract High toxicity and extensive accessibility of fluoride and cyanide ions in diverse environmental media encouraged attention for scheming well-organized probes for their detection. Keeping in mind we have designed and synthesized thiosemicarbazone-based chemosensors RB-1, RB-2 and RB-3 for the detection of fluoride and cyanide ions. The structural elucidation of the synthesized chemosensors is done by employing different analytical techniques including nuclear magnetic resonance and electronic absorption specrtoscopies. Admirable detection limit, binding constant and fast response time (2 s) to F− and CN− ions enlarged the applications of these chemosensors. Additional confirmation of the sensing ability of these chemosensors is derived from DFT and TDDFT calculations with M06/6-311G(d,p) method by performing FMO, UV–Vis, QTAIM and global reactivity parameters elucidation. Overall results point out that investigated chemosensors are suitable candidates for sensing the F− ions. These chemosensors were successfully applied to detect F− ions in a commercial toothpaste sample.

In next-generation mobile radio systems, multiple access schemes will support a massive number of uncoordinated devices exhibiting sporadic traffic, transmitting short packets to a base station. Grant-free non-orthogonal multiple access (NOMA) has been introduced to provide services to a large number of devices and to reduce the communication overhead in massive machine-type communication (mMTC) scenarios. In grant-free communication, there is no coordination between the device and base station (BS) before the data transmission; therefore, the challenging task of active users detection (AUD) must be conducted at the BS. For NOMA with sparse spreading, we propose a deep neural network (DNN)-based approach for AUD called active users enumeration and identification (AUEI). It consists of two phases: firstly, a DNN is used to estimate the number of active users; then in the second phase, another DNN identifies them. To speed up the training process of the DNNs, we propose a multi-stage transfer learning technique. Our numerical results show a remarkable performance improvement of AUEI in comparison to previously proposed approaches.

Objective: To determine the etiological pattern, clinical presentation and outcome of patients with proptosis in a tertiary care hospital. Study Design: Cross-sectional study. Place and Duration of Study: Ophthalmology Department, Khyber Teaching Hospital, Peshawar Pakistan, from Jan 2019 to Jun 2020. Methodology: This study was conducted on 60 patients having proptosis. Patients were treated either medically, surgically or both. The demographic profile included age, gender and type of proptosis. The outcome included recovery, re-treatment,referral to the relevant speciality and loss to follow-up, were measured. Results: Out of 60 patients with proptosis, 39 were males, and 21 were female. Fifty-two patients had unilateral, and 8 had bilateral proptosis, with the majority suffering from non-axial proptosis. On aetiology exhibited tumours (45%), infectious (25%), inflammatory (16.6%), vascular (6.66%) and injury (6.66%). The surgical procedure was indicated in 27(45%) patients,while medical treatment was given in 28(46.6%) patients. Five patients (8.4%) received both surgical and medical treatment. Out of 60 patients, 26 patients (46.33%) fully recovered and 11 patients (18.33%) did not recover, 17(28.33%) patients were referred to other specialities for management, and 5(8.3%) patients lost to follow-up. Conclusion: In our study, tumours were the main cause of proptosis, followed by infective and inflammatory causes, with the paediatric age group (

Organic solar cells (OSCs) with electron-withdrawing cyano-group (−C≡N) have created massive interest by exhibiting higher efficiencies. Nevertheless, introducing the − C≡N group through malononitrile during their synthesis is highly toxic and harmful to the environment. Therefore, the development of environmentally friendly OSCs (EFOSCs) is of utmost importance. Taking inspiration from the recent reports, this manuscript looks to suggest more efficient novel fluorene-based EFOSCs based on DTC-T-F type molecule containing fluorene as central core and thiophene as the linker. The − C≡N of 2-(6-oxo-5,6-dihydro-4H-cyclopenta[c]thiophen-4-ylidene) malononitrile (TC) present as an end-capped acceptor in DTC-T-F is replaced with non-toxic electron-pulling units -CF3, -SO3H, –NO2 and a novel series developed through quantum chemical calculation of fluorene-based photovoltaic materials (C1- C9). Frontier molecular orbital, density of state, heat maps of TDM, and finally, the charge shift process is observed by blending the C3 acceptor with donor polymer PTB7-Th (HOMOPTB7-Th-LUMOC3). The designed molecules gave comparable and better results from reference C. The minimum energy gap is observed in C3, C6 and C9 molecules with 2.29 eV, 2.28 eV and 2.27 eV energy gap values respectively. The proposed C9 compound exhibits a prominent redshift in solvent (681.82 nm) and gas phase (618.88 nm). Open circuit voltage (Voc) is the key parameter while assessing the OSC efficiency. The highest Voc is possessed by C5 (2.05 V). Exciton binding energy (Eb) is computed, and C7 has the lowest value of Eb = 0.38 eV. Finally, the reorganization energy values shown by proposed molecules indicate that fluorene-based series are effective candidates for manufacturing EFOSCs. All of the data showed that the designed molecules not only have superior optoelectronic properties to those of the synthetic compound, but also possess environmentally benign properties. This theoretical understanding will provide a CNfree strategy for developing next-generation EFOSCs and novel fluorene-based environmentally friendly materials for OSCs applications.

Abstract Non-fullerene based organic compounds are considered promising materials for the fabrication of modern photovoltaic materials. Non-fullerene-based organic solar cells comprise of good photochemical and thermal stability along with longer device lifetimes as compared to fullerene-based compounds. Five new non-fullerene donor molecules were designed keeping in view the excellent donor properties of 3-bis(4-(2-ethylhexyl)-thiophen-2-yl)-5,7-bis(2ethylhexyl) benzo[1,2-:4,5-c′]-dithiophene-4,8-dione thiophene-alkoxy benzene-thiophene indenedione (BDD-IN) by end-capped modifications. Photovoltaic and electronic characteristics of studied molecules were determined by employing density functional theory (DFT) and time dependent density functional theory (TD-DFT). Subsequently, obtained results were compared with the reference molecule BDD-IN. The designed molecules presented lower energy difference (ΔΕ) in the range of 2.17–2.39 eV in comparison to BDD-IN (= 2.72 eV). Moreover, insight from the frontier molecular orbital (FMO) analysis disclosed that central acceptors are responsible for the charge transformation. The designed molecules were found with higher λmax values and lower transition energies than BDD-IN molecule due to stronger end-capped acceptors. Open circuit voltage (Voc) was observed in the higher range (1.54–1.78 V) in accordance with HOMOdonor–LUMOPC61BM by designed compounds when compared with BDD-IN (1.28 V). Similarly, lower reorganization energy values were exhibited by the designed compounds in the range of λe(0.00285–0.00370 Eh) and λh(0.00847–0.00802 Eh) than BDD-IN [λe(0.00700 Eh) and λh(0.00889 Eh)]. These measurements show that the designed compounds are promising candidates for incorporation into solar cell devices, which would benefit from better hole and electron mobility.

Abstract New-generation chemosensors desire small organic molecules that are easy to synthesise and cost-effective. As a new interdisciplinary area of research, the integration of these chemosensors into keypad locks or other advanced communication protocols is becoming increasingly popular. Our lab has developed new chemosensor probes that contain 2-nitro- (1–3) and 4-fluoro-cinnamaldehyde (4–6) and applied them to the anion recognition and sensing process. Probes 1–6 are colorimetric sensors for naked-eye detection of AcO−/CN−/F−, while probes 4–6 could differentiate between F− and AcO−/CN− anions in acetonitrile. Using the density functional theory (DFT), it was found that probes 1–6 acted as effective chemosensors. By using Probe 5 as a chemosensor, we explored colorimetric recognition of multiple anions in more detail. Probe 5 was tested in combination with a combinatorial approach to demonstrate pattern-generation capability and its ability to distinguish among chemical inputs based on concentration. After pattern discrimination using principal component analysis (PCA), we examined anion selectivity using DFT computation. In our study, probe 5 demonstrates excellent performance as a chemosensor and shows promise as a future molecular-level keypad lock system.

Abstract The global need for renewable sources of energy has compelled researchers to explore new sources and improve the efficiency of the existing technologies. Solar energy is considered to be one of the best options to resolve climate and energy crises because of its long-term stability and pollution free energy production. Herein, we have synthesized a small acceptor compound (TPDR) and have utilized for rational designing of non-fullerene chromophores (TPD1–TPD6) using end-capped manipulation in A2–A1–D–A1–A2 configuration. The quantum chemical study (DFT/TD-DFT) was used to characterize the effect of end group redistribution through frontier molecular orbital (FMO), optical absorption, reorganization energy, open circuit voltage (Voc), photovoltaic properties and intermolecular charge transfer for the designed compounds. FMO data exhibited that TPD5 had the least ΔE (1.71 eV) with highest maximum absorption (λ max ) among all compounds due to the four cyano groups as the end-capped acceptor moieties. The reorganization energies of TPD1–TPD6 hinted at credible electron transportation due to the lower values of λ e than λ h . Furthermore, open circuit voltage (Voc) values showed similar amplitude for all compounds including parent chromophore, except TPD4 and TPD5 compounds. These designed compounds with unique end group acceptors have the potential to be used as novel fabrication materials for energy devices.

The loss of fresh fruits after harvesting is not new since it has constantly been a challenge for humankind. The growing population in developing countries, where food shortages exist, require serious food security measures to address hunger and malnutrition. Present research focused on the development, fabrication and testing of mango pulp extractor to assist small-scale fruit farmers in the countryside with a view to minimizing fruit spoilage. The unit, whose major material was food grade stainless steel (SS-304), consists of major components such as teflon brushes mounted shaft, motor, main frame, hopper, extraction compartment, pulp outlet, fruit residue outlet, perforated sieve and bearings. After construction, the machine was tested at three feed rate (2.0, 2.5, 3.0 kg/min) and extraction speed levels (500, 900 and 1400 rpm). Each of these factors was replicated three times, which resulted into 3 × 3 × 3 factorial experimental design. The optimum operating parameters for maximum pulp yield, maximum extraction efficiency and minimum extraction losses were determined. The physicochemical analysis of the extracted pulp was also carried out. Results revealed a maximum pulp yield of 77.9%, highest extraction efficiency of 96.03% and highest extraction loss of 9.3%. The mango pulp extraction machine was found to be affordable, easy to operate and maintain. The breakeven point of the machine was found to be 40 h if the machine is operated at its peak capacity. Therefore, it is recommended for small-scale farmers and for cottage industry.

Estimation of reference evapotranspiration (ETo) is a key element in water resources management and crop water requirement which, in turn, affects irrigation scheduling. ETo is subject to the influence of various climatic parameters including minimum temperature (Tmin), maximum temperature (Tmax), relative humidity (RH), windspeed (WS), and sunshine hours (SH). Usually, the influence of the climatic parameters and a dominating climatic factor influencing ETo is estimated on yearly basis. However, in diverse climatic regions, ETo varies with the varying climate. Therefore, this study aims to estimate the spatiotemporal variation in the influence of the climatic parameters on ETo in Punjab, Pakistan, for the period 1950–2021, specifically focusing on decennial, annual, and monthly patterns. The study area was divided into five agroclimatic zones. The Penman–Monteith model was used to estimate ETo. The influence was assessed using geographic weighted regression (GWR) and multiscale geographic weighted regression (MGWR) as the primary methods. As per results from MGWR, ETo in Punjab was highly influenced by the Tmin, Tmax, and WS. Additionally, annual ETo exhibited a higher value in southern Punjab in comparison to northern Punjab, with a range of 2975 mm/year in the cotton–wheat zone to 1596 mm/year in the rain-fed zone. Over the course of the past seventy years, Punjab experienced an average increasing slope of 5.18 mm/year in ETo. Tmin was the highest monthly dominant factor throughout the year, whereas WS and SH were recorded to be the dominant factor in the winters, specifically. All in all, accurate estimation of ETo, which serves as an essential component for crop water requirement, could potentially help improve the irrigation scheduling of crops in the agroclimatic zones.

BACKGROUND Data on trends, predictors, and outcomes of heart failure (HF) readmissions after transcatheter aortic valve replacement (TAVR) remain limited. Moreover, the relationship between hospital TAVR discharge volume and HF readmission outcomes has not been established. METHODS AND RESULTS The Nationwide Readmission Database was used to identify 30‐day readmissions for HF after TAVR from October 1, 2015, to November 30, 2018, using International Classification of Diseases, Tenth Revision, Clinical Modification (ICD‐10‐CM) codes. A total of 167 345 weighted discharges following TAVR were identified. The all‐cause readmission rate within 30 days of discharge was 11.4% (19 016). Of all the causes of 30‐day rehospitalizations, HF comprised 31.4% (5962) of all causes. The 30‐day readmission rate for HF did not show a significant decline during the study period (Ptrend=0.06); however, all‐cause readmission rates decreased significantly (Ptrend=0.03). HF readmissions were comparable between high‐ and low‐volume TAVR centers. Charlson Comorbidity Index >8, length of stay >4 days during the index hospitalization, chronic obstructive pulmonary disease, atrial fibrillation, chronic HF, preexisting pacemaker, complete heart block during index hospitalization, paravalvular regurgitation, chronic kidney disease, and end‐stage renal disease were independent predictors of 30‐day HF readmission after TAVR. HF readmissions were associated with higher mortality rates when compared with non‐HF readmissions (4.9% versus 3.3%; P

Objective: To determine the diagnostic accuracy of 1H- magnetic resonance spectroscopy imaging findings in predicting neurodevelopmental abnorma-lities in term neonates having respiratory distress, using clinical neurological examination as reference standard. Study Design: Cross sectional validation study. Place and Duration of Study: Armed Forces Institute of Radiology and Imaging (AFIRI), Pak Emirates Military Hospital, Rawalpindi, from Oct 2017 to Apr 2018. Methodology: A total of 86 patients were included in study. All term neonates suspected of hypoxic ischemic encephalopathy (HIE) referred for magnetic resonance spectroscopy (MRS) meeting our inclusion criteria were enrolled for study acquisition after taking informed consent from attendants. Results: Approximately 47 out of 86 patients suspected to have perinatal asphyxia showed raised lactate peaks (resonating at 1.3 ppm) in both watershed and ganglionic regions and at 6 months neurological evaluation showed significantly delayed neurological development and delayed milestones. Seven (8.1%) patients clinically suspected to have birth asphyxia showed no specific detectable spectral spikes at 1.31 ppm. Twenty six (30.2%) patients presenting with delayed cry but no laboratory evidence of birth asphyxia showed no definite evidence of visualization of lactate peaks. Six (6.97%) patients showed normal magnetic resonance spectroscopy who had clinical, biochemical suspicion of systemic ischemic insult and later on showed retarded neurodevelopment at 6 months of age. Conclusion: Magnetic resonance spectroscopy (magnetic resonance spectroscopy) spectra in patients having high documented clinical and biochemical suspicion of transitory birth asphyxia from any cause, acquired at frontal watershed territory and deep grey matter showed a characteristic spectral resonance of...............

This study aims to analyze the influence of organizational justice (OJ) on job performance (JP) intention via the mediating influence of high-performance human resource practices (HPHRPs) in a developing context. Equity theory and expectancy theory are widely employed in many disciplines but seldom applied to JP among Pakistan Telecommunication Limited (PTCL) employees. The respondents in this study were 377 employees working in PTCL. Partial least square (PLS), specifically ̣ structural equation modeling was used for the data analysis. The study found a significant direct and indirect influence of distributive justice (DJ) on JP through the partial mediating role of selective staffing (SS) and extensive training (ET). Procedural justice (PJ) also, directly and indirectly, influenced JP through the partial mediating role of the incentive reward (IR). While interactional Justice (IJ), result-oriented appraisal (ROA), employment security (ES) had an insignificant influence on JP. OJ has to be synergized with HPHRPs to enhance JP. The results of this study would also augment the body of knowledge of JP in developed and under-developing countries. OJ has to be synergized with HPHRPs to enhance JP. The results of this study would also argue the body of knowledge of JP in developed and under-developing countries.

Abstract Studies accentuating nanomaterials suspensions and flow traits in the view of their applications are the focus of the present study. Especially, the usage of such materials in biomedical rheological models has achieved great importance. The nanofluids’ role is essential in the cooling of small electronic gizmos like microchips and akin devices. Having such exciting and practical applications of nanofluids our goal is to scrutinize the Maxwell MHD nanofluid flow over an extended cylinder with nonlinear thermal radiation amalgamated with chemical reaction in a Darcy–Forchheimer spongy media. The presence of gyrotactic microorganisms is engaged to stabilize the nanoparticles in the fluid. The partial slip condition is considered at the boundary of the stretching cylinder. The Buongiorno nanofluid model is betrothed with impacts of the Brownian motion and thermophoresis. The analysis of entropy generation is also added to the problem. The highly nonlinear system is tackled numerically is addressed by the bvp4c built-in function of the MATLAB procedure. The outcomes of the prominent parameters versus embroiled profiles are portrayed and conversed deeming their physical significance. It is perceived that fluid temperature is augmented for large estimates of the radiation and Darcy parameters. Moreover, it is noticed that the magnetic and wall roughness parameters lower the fluid velocity. To corroborate the presented results, a comparison of the current study with a previously published paper is also executed. An outstanding correlation in this regard is attained.

Over the past decade, ultrasonic cleaners have been widely used in many industries. Now, this technology is finding its way into homes for vegetable, fruit, and clothes cleaning. In widely used ultrasonic cleaners, piezoelectric transducers are externally attached to the steel tank to generate ultrasonic waves inside the tank. Based on the impedance data of the piezoelectric transducers, the driving circuit was tuned to generate the required frequencies inside the cleaning tank. This paper discusses the design, development, and validation of an 800 mL tank capacity ultrasonic cleaner driven with a piezoelectric disc actuator. To achieve an optimum cleaning action without surface abrasion, several characteristics need to be considered in this complex relationship. The placement of transducers has been investigated according to the pressure distribution inside the liquid medium. The optimized ultrasonic cleaner design, along with a class-D half-bridge circuit, was developed to drive the ultrasonic transducer in the resonance frequency range. To validate the optimal design and driving frequency, the acoustic spectrum generated inside the tank was measured using a piezoelectric sensor and FFT analysis was performed. To validate the cleaning effect, a qualitative test based on aluminuim foil perforations was performed. The perforation area in the foils was quantitatively measured using image processing based on the YOLO V5 technique. The proposed image processing technique has an accuracy of 97 % in the detection of perforation areas in the aluminuim foil test.

With the growing demand for the development of intranasal (IN) products, such as nasal vaccines, which has been especially highlighted during the COVID-19 pandemic, the lack of novel technologies to accurately test the safety and effectiveness of IN products in vitro so that they can be delivered promptly to the market is critically acknowledged. There have been attempts to manufacture anatomically relevant 3D replicas of the human nasal cavity for in vitro IN drug tests, and a couple of organ-on-chip (OoC) models, which mimic some key features of the nasal mucosa, have been proposed. However, these models are still in their infancy, and have not completely recapitulated the critical characteristics of the human nasal mucosa, including its biological interactions with other organs, to provide a reliable platform for preclinical IN drug tests. While the promising potential of OoCs for drug testing and development is being extensively investigated in recent research, the applicability of this technology for IN drug tests has barely been explored. This review aims to highlight the importance of using OoC models for in vitro IN drug tests and their potential applications in IN drug development by covering the background information on the wide usage of IN drugs and their common side effects where some classical examples of each area are pointed out. Specifically, this review focuses on the major challenges of developing advanced OoC technology and discusses the need to mimic the physiological and anatomical features of the nasal cavity and nasal mucosa, the performance of relevant drug safety assays, as well as the fabrication and operational aspects, with the ultimate goal to highlight the much-needed consensus, to converge the effort of the research community in this area of work.

Due to excessive heating, various physical mechanisms are less effective in engineering and modern technologies. The aligned electromagnetic field performs as insulation that absorbs the heat from the surroundings, which is an essential feature in contemporary technologies, to decrease high temperatures. The major goal of the present investigation is to use magnetism perpendicular to the surface to address this issue. Numerical simulations have been made of the MHD convective heat and amplitude problem of electrical fluid flow down a horizontally non-magnetized circular heated cylinder with reduced gravity and thermal stratification. The associated non-linear PDEs that control fluid motion can be conveniently represented using the finite-difference algorithm and primitive element substitution. The FORTRAN application was used to compute the quantitative outcomes, which are then displayed in diagrams and table formats. The physical features, including the phase angle, skin friction, transfer of heat, and electrical density for velocity description, the magnetic characteristics, and the temperature distribution, coupled by their gradients, have an impact on each of the variables in the flow simulation. In the domains of MRI resonant patterns, prosthetic heartvalves, interior heart cavities, and nanoburning devices, the existing magneto-hydrodynamics and thermodynamic scenario are significant. The main findings of the current work are that the dimensionless velocity of the fluid increases as the gravity factor Rg decreases. The prominent change in the phase angle of current density αm and heat flux αt is examined for each value of the buoyancy parameter at both α=π/6 and π angles. The transitory skin friction and heat transfer rate shows a prominent magnitude of oscillation at both α=π/6 and π/2 positions, but current density increases with a higher magnitude of oscillation.

Organic solar cells (OSCs) made of electron-acceptor and electron-donor materials have significantly developed in the last decade, demonstrating their enormous potential in cutting-edge optoelectronic applications. Consequently, we designed seven novel non-fused ring electron acceptors (NFREAs) (BTIC-U1 to BTIC-U7) using synthesized electron-deficient diketone units and reported end-capped acceptors, a viable route for augmented optoelectronic properties. The DFT and TDDFT approaches were used to measure the power conversion efficiency (PCE), open circuit voltage (Voc), reorganization energies (λh, λe), fill factor (FF), light harvesting efficiency (LHE) and to evaluate the potential usage of proposed compounds in solar cell applications. The findings confirmed that the photovoltaic, photophysical, and electronic properties of the designed molecules BTIC-U1 to BTIC-U7 are superior to those of reference BTIC-R. The TDM analysis demonstrates a smooth flow of charge from the core to the acceptor groups. Charge transfer analysis of the BTIC-U1:PTB7-Th blend revealed orbital superposition and successful charge transfer from HOMO (PTB7-Th) to LUMO (BTIC-U1). The BTIC-U5 and BTIC-U7 outperformed the reference BTIC-R and other developed molecules in terms of PCE (23.29% and 21.18%), FF (0.901 and 0.894), normalized Voc (48.674 and 44.597), and Voc (1.261 eV and 1.155 eV). The proposed compounds enclose high electron and hole transfer mobilities, making them the ideal candidate for use with PTB7-Th film. As a result, future SM-OSC design should prioritize using these constructed molecules, which exhibit excellent optoelectronic properties, as superior scaffolds.

Abstract Published studies indicate that virtually any kind of botanical material can be exploited to make biocompatible, safe, and cost‐effective silver nanoparticles. This hypothesis is supported by the fact that plants possess active bio‐ingredients that function as powerful reducing and coating agents for Ag+. In this respect, a phytomediation method provides favourable monodisperse, crystalline, and spherical particles that can be easily purified by ultra‐centrifugation. However, the characteristics of the particles depend on the reaction conditions. Optimal reaction conditions observed in different experiments were 70–95 °C and pH 5.5–8.0. Green silver nanoparticles (AgNPs) have remarkable physical, chemical, optical, and biological properties. Research findings revealed the versatility of silver particles, ranging from exploitation in topical antimicrobial ointments to in vivo prosthetic/organ implants. Advances in research on biogenic silver nanoparticles have led to the development of sophisticated optical and electronic materials with improved efficiency in a compact configuration. So far, eco‐toxicity of these nanoparticles is a big challenge, and no reliable method to improve the toxicity has been reported. Therefore, there is a need for reliable models to evaluate the effect of these nanoparticles on living organisms.

Background There is a paucity of data on the feasibility of same‐day discharge (SDD) following transcatheter aortic valve implantation (TAVI) at a national level. Methods and Results This study used data from the Nationwide Readmission Database from the fourth quarter of 2015 through 2019 and identified patients undergoing TAVI using the claim code 02RF3. A total of 158 591 weighted hospitalizations for TAVI were included in the analysis. Of the patients undergoing TAVI, 961 (0.6%) experienced SDD. Non‐SDDs included 65 814 (41.5%) patients who underwent TAVI who were discharged the next day, and 91 816 (57.9%) discharged on the second or third day. The 30‐day readmission rate for SDD after TAVI was similar to non‐SDD TAVI (9.8% versus 8.9%, P=0.31). The cumulative incidence of 30‐day readmissions for SDD was higher compared with next‐day discharge (log‐rank P=0.01) but comparable to second‐ or third‐day discharge (log‐rank P=0.66). At 30 days, no differences were observed in major or minor vascular complications, heart failure, or ischemic stroke for SDD compared with non‐SDD. Acute kidney injury, pacemaker implantation, and bleeding complications were lower with SDD. Predictors associated with SDD included age

To overcome the energy demand and environmental issues by applying ecofriendly techniques to produce green energy are getting high attentions in these days. Lignocellulosic materials are the most abundant resource of biomass on earth and these materials have become vital for anaerobic digestion. However, the structure of lignocellulosic materials is difficult to degrade during anaerobic digestion. Physical, thermal, chemical and thermochemical techniques have been widely used for the pretreatment of lignocellulosic materials, which might facilitate the degradation of pretreated lignocellulosic materials during anaerobic digestion. Further, in recent years many updated and advanced techniques have also been developed for the pretreatment of lignocellulosic materials. Therefore, this study systematically summaries the novel techniques and chemicals used for physical, thermal, chemical and thermochemical pretreatments of lignocellulosic materials for the enhancement of anaerobic digestion. In addition, the mechanism, applications, advantages and disadvantages and challenges of each type of the pretreatment have also been identified. Finally, this study will provide new ideas for the development of new pretreatment techniques.

Gob ventilation boreholes (GVBs) are widely used for degasification in U.S. longwall coal mines. Depending on geological conditions, 30–50% of methane can be recovered from longwall gob using GVBs. A NIOSH funded research at the Colorado School of Mines confirmed that GVBs can efficiently reduce methane at the face. However, GVBs can also draw some fresh air from the face and create explosive gas zones (EGZs). Explosive gas mixtures may be formed in gob areas due to the increased ingress of oxygen from GVBs. It is critical to identify the locations for GVBs for maximizing extraction of methane and minimizing hazards of explosion. This study analyzes the effect of operating parameters and design of GVB on methane extraction, EGZs formation, and face and tailgate methane concentrations. Methane extraction, formation of EGZs, and concentration of methane in working areas are significantly impacted by various factors. These factors include the distance of work face and tailgate from GVBs, diameter of GVBs, vacuum pressure of wellhead, GVB distance from the roof of the coal seam, and number of operating GVBs in a panel. Computational fluid dynamics (CFD) evaluations suggest optimal design and operating parameters of GVBs that can contribute to maximum benefits with minimum risks.

Germinated cereal crops are widely used in the technology of meat products, as they contain a significant amount of vitamins, minerals and protein. This study presents the formulation and processing technology of meat pate with the addition of wheat (Triticum aestivum) germ. Three treatments of 10, 15 and 20% of germinated wheat (GW) were prepared. Wheat sprouts were crushed and mixed for 6 minutes in a meat mixer together with broth, oat flour, and spices to obtain a smooth mass. This was mixed with minced meat and grinded on a cutter to obtain a more uniform finished paste that was dosed into lamister or tin containers, sterilized and stored for 2 years. This was followed by the determination of its proximate composition, water-binding capacity, and sensory analysis. Results show that the meat pate with 10% of GW in comparison with the control, contain more protein, is more nutritious with a lower fat content of 6.8% and a lower carbohydrate content of 11.3%. The results of organoleptic evaluation showed that the highest average score was for the meat pate with a recipe that contains 10% of germinated wheat, and the lowest was for the meat pate containing 20% of germinated wheat. Meat pate containing 10% of germinated wheat has a higher water-holding capacity and the optimal pH value. This study suggests that wheat can be used in appropriate formulation to improve the organoleptic quality of meat pate.

In this study, we designed a series of pyrene-based donor-π-donor-π-acceptor compounds (HPTC1-HPTC7) by structural tailoring the reference compound (HPTC) using acceptor units. Nonlinear optical (NLO) properties, frontier molecular orbitals (FMOs), natural bonding orbital (NBO), transition density matric (TDM) analysis, and absorption spectra of reference and proposed derivatives were calculated at M06/6-31G(d,p) functional. All the designed compounds have smaller energy bandgaps than the HPTC compound. Moreover, the designed compounds exhibited larger global softness values than the reference. The absorption maxima of HPTC2, HPTC3, and HPTC7 are blue shifted with respect to HPTC. NBO analysis revealed that prolonged hyper conjugative associations and strong interactions between the donor (π) and acceptor (π*) moieties play a crucial part in their stabilization. The FMO and NBO findings supported the NLO responses of entitled compounds, and consequently, the linear and nonlinear properties of designed derivatives elevate compared to the reference molecule. Promisingly, the NLO response for HPTC7 comprises of highest values of , βtotal and as 1.92 × 10−22 esu, 1.95 × 10−27 esu, and 4.69 × 107 (a.u). This NLO behavior shows push–pull NLO chromophores for HPTC7 predicting its role in pursuing NLO materials for optoelectronic applications.