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The development of an effective and selective chemosensor for CN− ions has become the need of the hour due to their hazardous impact on the environment and humans.

Solar energy being a non-depleting energy resource, has attracted scientists' attention to develop efficient solar cells to meet energy demands.

Nonlinear optical (NLO) materials have several uses in many fields such as solid physics, biology, medicine, nuclear physics, and material research. Therefore, a series of nonfullerene-based derivatives (

Photoelectrocatalysts are robust materials for the production of energy through different ways such as water splitting. Narrow optical band gaps and high overpotentials are limiting the development of photoelectrocatalysts. In this study, a series of Co1-(x+y)Fe x Mn y WO4 solid solutions of cobalt tungstate codoped with iron and manganese have been synthesized hydrothermally. The synthesized solid solutions have been characterized by powder XRD, UV-visible spectra, cyclic voltammetry (CV), and linear sweep voltammetry (LSV). They all crystallize in a wolframite-type monoclinic crystal system with space group P2/c. Doping of iron and manganese leads to narrowing of the optical band gap of Co1-(x+y)Fe x Mn y WO4 from 2.60 to 2.04 eV. The electrocatalytic activity toward oxygen evolution reaction of all of the samples has been evaluated through LSV measurements. It is found that the sample named C5, which is codoped with manganese and iron, has the lowest onset potential and needs the lowest overpotential to attain the targeted 5 mA cm-2 and standard 10 mA cm-2 current densities as compared with all other synthesized samples. This study shows that the synthesized tungstates can be good candidates for the photoelectrocatalytic oxygen evolution reaction.

In the present study, three novel fluorinated terphenyl compounds i.e., 2′,4,4′′,5′-tetrafluoro-1,1':4′,1′′-terphenyl (1), 2′,5′-difluoro-1,1':4′,1′′-terphenyl (2) and 2′,5′-difluro-4,4′′-diphenoxy-1,1:4′,1′′-terphenyl (3) have been synthesized by Suzuki Miyaura method. Single crystal XRD study reveals ð-ð stacking stabilization in molecular packing along with F⋯H and F⋯C interactions. This computational quantum chemical exploration was also done by using density functional theory (DFT) methods. The comparison of experimental (SC-XRD) and theoretical (DFT) investigations on structural parameters have been reported which shows reasonable agreements. Hirshfeld surface analysis explores the strength of intermolecular interactions present in the synthesized compounds. A substantial computational analysis of synthesized compounds is done for their optoelectronic and third-order nonlinear optical properties. The third-order NLO study was performed at M06/6-311G* level of theory. A comparative analysis of third-order polarizability of studied compounds is done with that of para-nitroaniline (p-NA) molecule which is often considered as a prototype NLO molecule. The third-order NLO analysis results suggest that all investigated compounds 1, 2 and 3 have significant potential as efficient third-order NLO molecules as compared to p-NA. The studied compounds 1, 2 and 3 possess about 13.7 times, 5.2 times and 5.17 times larger third-order polarizability amplitudes than that of p-NA (25.45 × 10−36 esu) as calculated at same M06/6-311G* levels of theory. Time-dependent density functional theory (TD-DFT) calculations are performed for electronic excitation energies and their oscillator strengths. The studies of frontier molecular orbitals (FMO) analysis, total and partial density of states (DOS) were performed to investigate the intramolecular charge transfer (ICT) process in the entitled compounds.

The effect of thermal radiation on the three-dimensional magnetized rotating flow of a hybrid nanofluid has been numerically investigated. Enhancing heat transmission is a contemporary engineering challenge in a range of sectors, including heat exchangers, electronics, chemical and biological reactors, and medical detectors. The main goal of the current study is to investigate the effect of magnetic parameter, solid volume fraction of copper, Eckert number, and radiation parameter on velocity and temperature distributions, and the consequence of solid volume fraction on declined skin friction and heat transfer against suction and a stretching/shrinking surface. A hybrid nanofluid is a contemporary type of nanofluid that is used to increase heat transfer performance. A linear similarity variable is–applied to convert the governing partial differential equations (PDEs) into corresponding ordinary differential equations (ODEs). Using the three-stage Labatto III-A method included in the MATLAB software’s bvp4c solver, the ODE system is solved numerically. In certain ranges of involved parameters, two solutions are received. The temperature profile θη upsurges in both solutions with growing values of EC and Rd. Moreover, the conclusion is that solution duality exists when the suction parameter S≥Sci, while no flow of fluid is possible when S

The current research presents the synthesis of novel salicylaldehyde thiosemicarbazones (1–6) and their spectroscopic characterization employing UV–visible, Fourier transform infrared spectroscopy, and NMR techniques. Experimental results are compared and validated with the results obtained theoretically by employing density functional theory at the M06 level with the 6-311G (d,p) basis set. Further, various parameters [natural bond orbital (NBO)], linear and nonlinear optical (NLO) properties, and global reactivity parameters (GRPs) are computationally calculated. The NBO approach has confirmed the stability of compounds on account of charge delocalization and hyper conjugative interaction network. Frontier molecular orbital analysis has explained the charge transfer and chemical reactivity capability, while GRPs have led to the analysis of kinetic stability of the studied molecules. Further, the probability of being NLO-active has been theoretically proved by the HOMO/LUMO energy difference (4.133–4.186 eV) and β values (192.778–501.709 a.u). These findings suggest that the studied compounds possess potential NLO applications as they have shown larger NLO values in comparison with that of the urea molecule, and such distinct properties prove their technological importance.

Materials with nonlinear optical (NLO) properties have significant applications in different fields, including nuclear science, biophysics, medicine, chemical dynamics, solid physics, materials science and surface interface applications. Quinoline and carbazole, owing to their electron-deficient and electron-rich character respectively, play a role in charge transfer applications in optoelectronics. Therefore, an attempt has been made herein to explore quinoline–carbazole based novel materials with highly nonlinear optical properties. Structural tailoring has been made at the donor and acceptor units of two recently synthesized quinoline–carbazole molecules (Q1, Q2) and acceptor–donor–π–acceptor (A–D–π–A) and donor–acceptor–donor–π–acceptor (D–A–D–π–A) type novel molecules Q1D1–Q1D3 and Q2D2–Q2D3 have been quantum chemically designed, respectively. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations are performed to process the impact of acceptor and donor units on photophysical, electronic and NLO properties of selected molecules. The λmax values (321 and 319 nm) for Q1 and Q2 in DSMO were in good agreement with the experimental values (326 and 323 nm). The largest shift in absorption maximum is displayed by Q1D2 (436 nm). The designed compounds (Q1D3–Q2D3) express absorption spectra with an increased border and with a reduced band gap compared to the parent compounds (Q1 and Q2). Natural bond orbital (NBO) investigations showed that the extended hyper conjugation and strong intramolecular interaction play significant roles in stabilising these systems. All molecules expressed significant NLO responses. A large value of βtot was elevated in Q1D2 (23 885.90 a.u.). This theoretical framework reveals the NLO response properties of novel quinoline–carbazole derivatives that can be significant for their use in advanced applications.

A novel molecular switchable dielectric material N-methylpyrrolidinium hydrogen tartrate (NMPHT) has been synthesized, which undergoes above room temperature phase transition. Thermal measurements, e.g. differential scanning calorimetry and specific heat, confirm the presence of a phase transition around 317.5 K. The dielectric measurement displays a distinct step-like anomaly around Tc, showing two different dielectric states, which reveals that NMPHT is a switchable dielectric material. The single-crystal X-ray diffraction analyses at variable temperatures demonstrate that the phase transition emerges from the severe disordering of the N-methylpyrrolidinium (NMP) cation, and during the transition the symmetry of NMPHT is transformed from higher (C2/c) to lower (P21/n). These findings will provide a new horizon to design smart dielectric structural phase transition materials by incorporating a flexible NMP based scaffold.

A new molecular-ionic phase transition material, N-butyldiethanolammonium picrate monohydrate (BEAPM), which exhibits reversible switchable dielectric performances, has been successfully assembled. This compound undergoes a first-order solid-state phase transition at 160 K (Tc), which is confirmed by the thermal analyses including differential scanning calorimetry (DSC), specific heat (Cp) and dielectric measurements. Variable-temperature single crystal X-ray diffraction reveals that the origin of its phase transition is ascribed to the order–disorder transformation of oxygen atoms of the poly-nitro aromatic system, i.e. the picrate anions. Interestingly, the dielectric constants display clear temperature-dependant anomalies with the temperature approaching to Tc. The evident step-like anomalies of dielectric constants demonstrate two distinct states below and above the Tc, respectively. This result signifies that BEAPM could be conceived as a potential switchable dielectric material. These findings make us believe that BEAPM might be a potential solid–solid dielectric phase transition material.