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The aim of this project is to fabricate a highly stable Fe3O4-OA-MWCNT composite and its colloidal suspension in polyalphaolefin (PAO) base fluid for heat transfer applications. The nanocomposite was produced in three mass ratios (0.5 : 1, 1 : 1, and 1.5 : 1) to explore the concentration effects on the stability of the nanocomposite. XRD analysis and FTIR spectroscopy were conducted to inspect the phase and composition of the synthesized nanocomposite. The crystallite sizes (3.75 nm, 7.74 nm, and 7.52 nm) and dislocation densities of each composite were calculated, and it was revealed that the samples with high concentration of iron oxide nanoparticles showed small defects in their lattices. Dispersion stability of ferrofluids was also examined by natural deposition method for 365 days. The ferrofluids displayed high stability for more than one year with no sign of sedimentation. Thermal conductivity of the nanofluid was also measured via. A transient plane source method and a linear trend with slight deviation were observed. [ABSTRACT FROM AUTHOR]

[Display omitted] • NiVCuO/C 60 nanocomposites synthesized for the first time by solution method. • Recent advances in properties modified with fullerene were discussed. • Excellent photocatalytic application modified with fullerene. • Tuning the band gap and surface of the NiO catalyst. • Degradation of dyes (MB, RhB, SO, and CR) dye more efficiently. NiO act as an efficient photocatalyst, and an appropriate design is necessary to support simultaneous highest photon absorption and lower charge carrier recombination. In this study, V/Cu were co-doped in NiO nanoparticles and then coupled with fullerene (C 60). X-ray diffraction and FTIR spectroscopy are used to investigate the structural variations. Further characterization tools were used to disclose the origin of surface imperfections inside the nanostructures, including Raman, UV, and PL spectroscopy. XPS was employed to examine the chemical composition of Ni, Cu, V, and C. EDX confirmed the elements in NiVCuO/C 60 composition. These imperfections decrease the charge carrier recombination and improve photocatalytic degradation (∼99.8%) of RhB dye, with a rate constant ∼0.042 min−1 under sunlight exposure. In addition, NiCuVO/C 60 has degradation efficiency of 99.5, 98.6, and 75% towards SO, MB, and CR dyes, respectively. The fabricated NiVCuO/C 60 nanocomposite achieved the high degradation required for practical application. [ABSTRACT FROM AUTHOR]

Thermoelectrics is an emerging technology in the field of renewable energy sources, and the exploration of doped materials has opened up new avenues for enhancing their performance. La-doped thermoelectric materials with the composition Bi2−xLaxTe3 (x = 0.0, 0.1, 0.2, 0.3, 0.4) were synthesized using the WOWS sol–gel method and sintered at 500 °C for 5 h. X-ray diffraction analysis confirmed a rhombohedral crystal structure with lattice constants of a = b = 4.41(2) Å and c = 29.81(3) Å. Scanning electron microscopy revealed particle-like shapes (0.7–2.5 μm). Fourier transform infrared spectroscopy confirmed the single-phase nature of the samples. DC electrical measurements showed increasing conductivity with temperature. AC electrical analysis demonstrated frequency-dependent behavior with increasing AC conductivity and decreasing loss factor and dielectric constants. Seebeck coefficient measurements exhibited temperature-dependent behavior. Thermal transport properties showed increasing thermal conductivity and volumetric specific heat with temperature, while thermal diffusivity decreased. The composition Bi1.9La0.1Te3 with x = 0.1 doping displayed lower thermal conductivity, higher electrical conductivity, and a higher ZT value, making it more suitable for thermoelectric applications. Furthermore, the sample Bi1.8La0.2Te3 exhibited favorable characteristics for energy storage applications compared to the other samples. These findings provide insights into the potential applications of La-doped bismuth telluride compounds in thermoelectric and energy storage systems. [ABSTRACT FROM AUTHOR]

Nanotechnology has emerged as a promising multidisciplinary field. It has shown several applications including diagnostics, imaging and structural design. Nanoparticles can be synthesized via chemical and physical approaches, carrying many threats to the ecosystem. To overcome these threats, sustainable routes for the synthesis of nanoparticles were implemented. Green synthesis is the most fascinating and attractive alternative to chemical synthesis as it offers more advantages. Nontoxic and eco-friendly secondary metabolites from plants are used as reducing and capping agents. This process is comparatively simple and cost-effective. A gold salt is simply reduced by biomolecules (phenols, alkaloids, proteins, etc.) present in the extracts of these plants. In this review, we have emphasized the synthesis and antimicrobial potential of gold nanoparticles using various plant extracts and their proposed mechanisms. Abbreviation: Au: aurum; gold; DLS: dynamic light scattering; EDAX: energydispersive X-ray analysis; EDS: energy-dispersive spectroscopy; FTIR: Fourier transform infrared spectroscopy; HRTEM: highresolution transmission electron microscopy; NPs: nanoparticles; UV–VIS: ultra violet-visible spectroscopy; SEM: scanning electron microscopy; XRD: X-ray Diffraction [ABSTRACT FROM PUBLISHER]

In the present work, pristine anatase titanium oxide (TiO2), vanadium oxide (V2O5), and yttrium oxide (Y2O3) nanopowders (NPs), and tri-phase TiO2–Y2O3–V2O5 nanocomposite (NC) were prepared via a simple co-precipitation method. The grown products were characterized by employing a range of techniques, including X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), ultraviolet–visible spectroscopy (UV–vis), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDX) analysis. The XRD diffraction pattern confirmed the formation of NC having TiO2 tetragonal, Y2O3 cubic, and V2O5 orthorhombic phases. FTIR spectra evident the presence of metal–oxygen bond in NPs and NC. The energy bandgap (2.55 eV) of NC is found in the range of visible region specified its use as an efficient photocatalyst under sunlight illumination. EDX analysis confirmed the existence of Ti, Y, and V in the nanocomposite. The antibacterial studies against Staphylococcus aureus, Klebsiella pneumonia, and Proteus vulgaris bacteria by varying concentrations (10, 20, 30, and 40 mg ml−1) showed that the NC has higher antibacterial activity than individual oxides. The photocatalytic activity exhibited that NC has the highest degradation efficiency 99.29%, 90.69%, and 99.83% against methylene blue (MB), safranin-O (SO), and methyl orange (MO) dyes as compared to pristine TiO2, V2O5, and Y2O3 NPs under 80 min direct sunlight irradiation. Furthermore, the grown NC is a good candidate for treating organic pollutants and bacteria inactivation. [ABSTRACT FROM AUTHOR]

Thin films of ZnO and Co, Ni co-doped ZnO nanorods were successfully synthesized on the silicon substrate (100) by the hydrothermal method. The grown thin films were annealed at 105 °C for 4.5 h and characterized by employing different analytical techniques to investigate the effects of co-doping on structural, morphological, and optical properties of ZnO nanorods. X-ray diffraction (XRD) analysis confirmed the successful substitution of dopants (Co and Ni) without altering the hexagonal wurtzite structure of ZnO. The crystallite size and micro-strain of grown films were calculated by employing Scherer, W–H, and SSP methods. The unit cell volume and lattice parameters were increased for Co doping, moreover by increasing Ni concentration as a co-dopant these parameters were decreased. Crystallite size of ZnO, ZnCo, ZnCoNi3, ZnCoNi6 and ZnCoNi9 grown thin films were 73 nm, 42 nm, 71 nm, 60 nm, and 52 nm respectively. The Fourier transform infrared spectroscopy (FTIR) has shown the existence of characteristic vibrational bonds of Zn–O in all co-doped samples at 499.35 cm−1, 561.25 cm−1, 570.89 cm−1, 565.10 cm−1 , and 553.53 cm−1 , respectively. SEM images show the surface morphology of grown thin films, which indicates that the diameter of nanorods is increased by increasing Ni contents. The UV–visible spectroscopy was employed to measure the energy bandgap (E g) using Tauc's plot. The optical energy band gap was decreased (3.37–3.16) eV for all co-doped samples. The redshift in energy bandgap by Co and Ni co-doping is mainly due to the strong orbital coupling and generation of new energy states between the VB and CB. The other optical parameters including optical absorption coefficient (α) , transmittance (T) , skin depth, optical density (OD) , extinction coefficient (k), refractive index (n), optical conductivity (σ opt), and dielectric constants (ε r , ε i) of the grown thin films were also discussed. • Hydrothermally derived Co, Ni co-doped ZnO nanorods; Structural, optical, and morphological study. • Variation in microstructural parameters calculated by Scherrer, W–H, and SSP methods. • Nanorods are successfully grown on thin film of Si (100) substrate. • The optical parameters i.e. energy band gap, optical absorption coefficient, transmittance, skin depth, etc. were studied. [ABSTRACT FROM AUTHOR]

Essential oils are complex volatile compounds, extracted from specific plant species, with promising therapeutic potentials. However, their volatile nature presents a major hindrance in using them as therapeutic agents. In the current study, we successfully encapsulated oregano essential oil (OEO) into Poly (l-lactic acid-co-e-caprolactone) /Silk Fibroin (PLCL/SF) polymers through electrospinning. The nanofibrous membrane (NF) was fabricated and characterized for various physico-chemical and biological attributions. Homogenous and bead free morphology was confirmed by scanning electron microscopy (SEM). Attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) confirmed the successful loading of OEO and its physical interaction with the blend of PLCL/SF. Moreover, thermogravimetric analysis (TGA) also confirmed the successful loading and thermostability of the OEO. Although a significant change was noted in tensile strength due to the loading of OEO, the mechanical behaviour still falls into the acceptable ranges required for skin tissue engineering. Similarly, fabricated material was evaluated for its biological significance. Liquid chromatography-mass spectrometry (LC-MS) was employed to determine the release behaviour of OEO from electrospun membranes. LC-MS data, noted for 48 h, confirmed the biphasic release of OEO. Furthermore, NF membranes have shown strong antioxidant and anti-tumor activities. This material is promising and can be implanted to avoid the recurrence of the tumor after its surgical removal. [ABSTRACT FROM AUTHOR]

Objective: The green synthesis method for nanoparticles is getting more attention globally, due to its lesser cost, non-hazardous, and eco-friendly nature. The novelty of the present work is to investigate the anti-bacterial and degradation activity of the green synthesized Iron Oxide NPs. Methods: In this study, the Iron Oxide NPs were synthesized through a green synthesis route from leaves of Ficus Palmata. UV-Vis confirmed Iron Oxide NP’s peaks between (230–290 nm), while Fourier transforms infrared spectroscopy analysis showed that several groups were involved in reduction and stabilization. Results: Results indicated that the highest photo thermal activity was shown in light and it was almost 4 folds greater than the control. Similarly, Iron Oxide NPs showed excellent antimicrobial potential against bacterial species “Salmonella typhi” “Xanthomonas Oryzae” and “Lactobacillus” at low concentrations (150 µg/mL). Hemolytic assay results showed that the toxicity was lesser than 5% at both dark and light conditions. Moreover, we also evaluated the photo-catalytic potential of Iron Oxide NPs against methylene orange. Results indicated that almost complete degradation was noted after 90 min in the presence of continuous light. All tests were performed in triplicates. All the data was subjected to P-test (P < 0.5) using Excel and graph pad (V.5.0). Conclusion: Iron Oxide NPs holds a promising future and could be used in treating diseases, and microbial pathogenesis and also could be used as a vector in drug delivery. Moreover, they can also eradicate persistent dyes and could be used as an alternative to remediate pollutants from the environment. [ABSTRACT FROM AUTHOR]

Trigonella foenum-graecum and Zingiber officinale are used as traditional medicinal plants for the treatment of infectious and inflammatory diseases. However, a comparative analysis and bioactivities of T. foenum-graecum and Z. officinale lack some necessary information for therapeutic purposes. This study was designed to evaluate the biochemical characterizations and biological efficacy of T. foenum-graecum and Z. officinale as antioxidant, antidiabetic, antiamnesic, and cytotoxic agents. Antioxidant activity was determined by DPPH free radical scavenging assay. Antidiabetic potentials were evaluated by glycation, alpha-amylase, and acetylcholinesterase inhibition assays. We performed biochemical characterization through analyses of high-performance liquid chromatography (HPLC) and FTIR (Fourier transform infrared spectroscopy). Results revealed that total phenolic contents (TPCs) (g GAE/100 g) of T. foenum-graecum and Z. officinale were 5.74 ± 0.81 g and 6.15 ± 0.06 g, respectively, and total flavonoid contents (TFCs) varied from 1.51 ± 0.58 g CE/100 g to 17.54 ± 0.58. DPPH scavenging potentials of T. foenum-graecum and Z. officinale extract were 50.27% and 88.82%, respectively. Antiglycation potentials of T. foenum-graecum and Z. officinale showed a maximum activity at 16–29% and 96%. Alpha-amylase and alpha-glucosidase inhibition ranged from 9.43–24.95 and 10.52–27.89 and 54.97%, respectively. All the test samples of T. foenum-graecum and Z. officinale showed acetylcholinesterase inhibition potential at 0.37–46.88%. HPLC analysis of T. foenum-graecum revealed the presence of quercetin, gallic acid, caffeic acid, vanillic acid, syringic acid, and cumeric acid, while Z. officinale revealed the quercetin, gallic acid, vanillic acid, benzoic acid, chlorogenic acid, p.Coumaric acid, ferulic acid, and cinnamic acid. FTIR analysis revealed the presence of aldehydes, ketones, aromatic compounds, amines, and carbonyl groups in T. foenum-graecum, while alcohol, alkane, alkene, ketone, amine, and ether are bioactives present in the methanolic extract of Z. officinale. It was concluded that a comparative analysis of T. foenum-graecum and Z. officinale showed that Z. officinale showed higher therapeutic effects. [ABSTRACT FROM AUTHOR]

Natural soil (NS)-based geopolymers (GPs) have shown promise as environmentally friendly construction materials. The production of ordinary Portland cement is known to release significant amounts of greenhouse gas (CO2) into the atmosphere. The main objective of this work is to synthesize a geopolymer (GP) from an uncommon aluminosilicate-based NS and a sodium silicate (SS) activating solution that would not only minimize the emission of harmful gases, but also offer improved mechanical strength. Samples of different compositions were produced by varying the wt.% of NS from 50% to 80% and adding a balancing amount of SS solution. The drying and curing of the samples were carried out in an electric oven at specific temperatures. The degree of geopolymerization in the samples was measured by Fourier transform infrared spectroscopy, and microstructural analysis was performed using a scanning electron microscope. Mechanical tests were conducted to evaluate the range of compressive strength values of the prepared GP samples. A minimum compressive strength of 10.93 MPa at a maximum porosity of 37.56% was observed in a sample with an NS to SS ratio of 1:1; while a ratio of 3:1 led to the maximum compressive strength of 26.39 MPa and the minimum porosity of 24.60%. The maximum strength (26.39 MPa) was found to be more than the reported strength values for similar systems. Moreover, an improvement in strength by a factor of three has been observed relative to previously developed NS-based GPs. It may be inferred from the findings that for the given NS, with almost 90% aluminosilicate content, the extent of geopolymerization increases significantly with its increasing proportions, yielding better mechanical strength. [ABSTRACT FROM AUTHOR]

Three halotolerant bacteria were isolated from seawater collected along the Red sea coast, Jeddah, KSA and evaluated for their capacity to reinove congo red (CR) and malachite green (MG), commonly used in paper printing and textile factories. Mixture design and response surface methodology (RSM) based on statistical design of experiments were applied to explore the region of interest and interaction between the three selected strains. Color removal were confirmed by UV-visible and Fourier transform infrared spectroscopy analysis (FTIR). Microbial enzymes related to dyes degradation were also investigated after analysis of the whole bacterial genome. Results, showed that the dye degrading strains were identified as Klebsiella pneumoniae I<2, Enterobacter sp. 1<16b and Vibrio tritonius K20. The effect of K. pneumoniae K2, Enterobacter sp. KlGb and V. tritonius K20, tested separately, induced a maximum of decolorization of 74.54%, 85.71% and 82.73% for CR and 72.67%, 74.26% and 72.73% for MG, respectively. Process optimization, showed that the higher decolorization (%) of CR and MG yields were obtained when the proportions of K. pneumoniae KZ, Enterobacter sp. 1<16b and V tritonius K20 were 21.34%, 56.35% and 22.30% for CR and 42.38%, 56.56% and 0.10%, for MG. Biodegradation of dyes was confirmed by UV-Vis spectrum and FTIR analysis. The phytotoxicity assay revealed that when the irrigation medium was supplemented with extract obtained from the respective microbial treated dyes solutions, seed germination, shoot and root lengths were not affected, indicating that selected strains have the ability not only to remove color but also to detoxify dyes solutions. Whole genome analysis confirms the presence of a valuable enzymes (reductase, dehydrogenase, kinase, hydrolase, transferase, catalase and, dioxygenase enzymes) involved in chemicals degradation, suggesting that they might be useful in biological treatment of various coloured industrial emuents. [ABSTRACT FROM AUTHOR]

Abstract: Polyaniline (PANI) was doped with dodecylbenzene sulfonic acid (DBSA) and then mixed with PVC by solution blending method to prepare DBSA doped PANI (PAND)/PVC composites. FTIR spectroscopy indicates the strong dipole–dipole interaction between the individual components of the composites. The ac electrical properties of the synthesized composites were investigated by complex impedance spectroscopy in the frequency range of 0.5–106 Hz at room temperature. Both dielectric loss factor and permittivity increase with the decrease of frequency exhibiting strong interfacial polarization at low frequency. Addition of PAND in PVC reduces the charge trapping centers by increasing the number of conducting channels participating in the relaxation process; hence an increase in conductivity is observed. [Copyright &y& Elsevier]

In this work, tri-phase direct dual S-scheme ZnO–V 2 O 5 –WO 3 heterostructured nanocomposite and pure ZnO, V 2 O 5 , and WO 3 nanoparticles were synthesized by using a facile co-precipitation approach to investigate antibacterial and photocatalytic characteristics of the grown nanocomposite. The physical properties of as-synthesized products were examined by employing characterization techniques such as Scanning electron microscope (SEM), Energy-dispersive X-ray spectroscopy (EDX), X-ray diffraction (XRD), Raman, Fourier transform infrared spectroscopy (FTIR), and UV–vis spectroscopy. The XRD results confirmed the formation of pristine ZnO, V 2 O 5 , WO 3 nanoparticles and the existence of diffraction peaks related to hexagonal phase ZnO, orthorhombic V 2 O 5 , and monoclinic phase of WO 3 in ZnO–V 2 O 5 –WO 3 nanocomposite. The variation in structural parameters was studied by SSP, Scherrer plot, and W–H models. The energy bandgap of nanocomposite (2.63 eV) was calculated from UV–vis spectroscopy, which indicated the usability as a photocatalyst under direct sunlight. FTIR and Raman's spectra also supported the formation of the ZnO–V 2 O 5 –WO 3 nanocomposite. Spherical and roughly hexagonal morphology were seen in SEM images. EDX analysis has confirmed the existence of Zn, V, W, and O in the nanocomposite. The antibacterial test against Klebsiella pneumonia, Staphylococcus aureus , Proteus Vulgaris, and Pseudomonas aeruginosa bacteria showed higher activity. The photocatalytic performance of the ZnO–V 2 O 5 –WO 3 nanocomposite (99.8%) was the highest against methylene blue (MB) as compared to pure ZnO (78.8%), V 2 O 5 (85.8%), and WO 3 (80.0%) under natural sunlight. The degradation efficiency of ZnO–V 2 O 5 –WO 3 against cresol red (CR), rhodamine-B (RhB), methyl orange (MO), safranin-O (SO), and methyl red (MR) dyes was 67.0%, 86.6%, 98.0%, 76.8%, and 99.0%, respectively, under direct sunlight in 80 min. Different schematic models are designed to illustrate the photocatalytic reaction mechanism, whereas the separation of charge carriers and enhanced photocatalytic performance can be efficiently explained by S-scheme. [Display omitted] • Facile synthesis of tri-phase direct dual S-scheme ZnO–V 2 O 5 -WO 3 heterostructured NC and pure ZnO, V 2 O 5 , and WO 3 NPs. • SEM, EDX, XRD, Raman, FTIR, and UV–vis was carried out. • The photocatalytic performance was tested against MB, CR, RhB, MO, SO, and MR dyes. • S-scheme is more efficient than other schemes for enhancing photocatalytic activity. • The antibacterial test against different bacteria strain was performed. [ABSTRACT FROM AUTHOR]

Novel excellent antibacterial agent and efficient photocatalyst direct dual Z-scheme ZnO–CeO 2 -Yb 2 O 3 heterostructured nanocomposite and pristine ZnO, CeO 2 , and Yb 2 O 3 were prepared via a simple co-precipitation technique. The X-ray diffraction spectra confirmed the formation of pristine ZnO, CeO 2 , and Yb 2 O 3 , and the existence of their peaks ZnO (hexagonal), CeO 2 (cubic), and Yb 2 O 3 (cubic) in the nanocomposite. The Scherrer, Williamson-Hall, and Size-Strain plot models were used to measure the microstructural parameters. The UV–vis spectroscopy revealed the energy bandgap 3.0 eV, evident that the grown nanocomposite is a good photocatalyst under sunlight. The formation of the ZnO–CeO 2 -Yb 2 O 3 nanocomposite is further confirmed by Raman and Fourier transform infrared spectroscopy (FTIR). Current-Voltage (IV) measurements shown the ohmic nature of nanocomposite with high electrical behavior. Scanning electron microscopy (SEM) images revealed a cluster type morphology. The antibacterial activity was carried out for Escherichia coli and Staphylococcus aureus bacteria. The zone of inhibition (ZOI) showed higher antibacterial activity for E. coli bacteria. The nanocomposite showed the highest photocatalytic degradation efficiency against methylene blue as compared to rhodamine-B, methyl orange, cresol red, and safranin-O dyes under 40 min of sunlight illumination. The impact of various parameters on the photocatalytic activity of nanocomposite, including catalyst amount, dye concentration, and solution pH, was also investigated. The scavenger's experiments were performed to ascertain the reactive species and confirmed the mechanism based on Z-scheme. The recyclability test exhibits that the as-obtained nanocomposite has high stability and can be reusable for the 6th cycles. Image 1 • Novel excellent antibacterial agent and efficient photocatalyst direct dual Z-scheme ZnO–CeO 2 -Yb 2 O 3 heterostructured nanocomposite. • The antibacterial activity was carried out for Escherichia coli and Staphylococcus aureus bacteria. • The mechanism of enhanced antibacterial activity was also proposed. • The photocatalytic test was carried out against MB, MO, CR, RhB, and SF dyes under sunlight illumination. • The recyclability test exhibits that the as-obtained nanocomposite has high stability and can be reusable for 6th cycles. [ABSTRACT FROM AUTHOR]

The current study was designed to analyze the presence or absence of common adulterants in milk and milk products from six different regions of Faisalabad, Pakistan. Purposely, 54 samples from six different regions of Faisalabad were collected. Results revealed that milk of Faisalabad's regions was adulterated with water, starch, urea, glucose, cane sugar, soap, synthetic milk and neutralizers. The results for starch, formalin, vegetable fat, artificial color, nitrates, sodium chloride, coal tar dyes, hydrogen peroxide, annatto, detergent, sulphate adulteration was found to be non-significant. The results for soap, synthetic milk, urea, sugar cane, neutralizers and glucose were significant. It was noted that R2 milk samples had more bacterial load (3.92x108 CFU/mL) followed by R1 (3.38x108 CFU/mL). Among milk products, cream samples collected from R6 had the maximum bacterial count (1.74x108 CFU/mL). The milk samples were also analyzed for the presence of added urea by Fourier Transform Infrared Spectroscopy (FTIR). [ABSTRACT FROM AUTHOR]

A solvo-thermal method is employed to synthesize SnO 2 nanorods and the Fourier transformed infrared spectroscopic analysis confirms the formation of Sn O bond. The X-ray diffraction analysis suggests that SnO 2 nanorods exist in tetragonal rutile crystal structure phase. Transmission electron microscopy images show the formation of nanorods with an average diameter ∼10–15 nm and length 35–50 nm. The deconvoluted photoluminescence spectrum suggests the existence of three distinct origins of photoluminescence, which peaks at photon energies of ∼423 nm (2.93 eV), ∼470 nm (2.64 eV) and 480 nm (2.58 eV). The measured photoluminescence kinetics is best described by a tri-exponential decay model suggesting that the photoluminescence occurs from three distinct channels with time constants 1.31 ns, 4.89 ns and 13.24 ns. These studies suggest that SnO 2 nanorods synthesized by solvo-thermal method at mild conditions can be used for luminescent device applications. The long lived emission of SnO 2 nanorods in the visible region make them suitable candidate as an active materials for many opto-electronic devices such as light emitting diodes and solar cells. [ABSTRACT FROM AUTHOR]

The presented work studies the geometric and electronic structures of the crystalline network of a novel amide based carboxylic acid derivative, N–[(4–chlorophenyl)]–4–oxo–4–[oxy] butane amide, C 10 H 10 NO 3 Cl ( 1 ), constructed via hydrogen bonds (HBs) and stacking non–covalent interactions. Compound 1 was synthesized and characterized by FTIR, 1 H, and 13 C NMR, and UV–Vis spectra, X–ray structural, DTA–TG, and EI–MS, analyses. DFT calculations about molecular and related network of 1 were performed at hybrid B3LYP/6–311+G ( d , p ) level of theory to support the experimental data. The neutral monomeric structures join together via inter−molecular conventional O/N H⋯O and non−conventional C H⋯O HBs and O H···π and C O···π stacking interactions to create 2−D architecture of the network. The results of dispersion corrected density functional theory (DFT−D) calculations within the binding energy of the constructive non−covalent interactions demonstrate that HBs, especially conventional O H⋯O and N H⋯O, govern the network formation. The calculated electronic spectrum show six major bands in the range of 180–270 nm which confirm the experimental one within an intense band around 250 nm. These charge transfer bands result from shift of lone pair electron density of phenyl to chlorine or hydroxyl or phenyl functional groups that possess π → π* and π → n characters. [ABSTRACT FROM AUTHOR]

A calcium complex of N-phthaloylglycine (CaNPG) has been synthesized, and its crystal structure has been characterized by X-ray diffraction method. The FT-IR and fluorescence spectra for CaNPG have been recorded. N-phthaloylglycine ligand coordinates to Ca ion through the carboxylate O atoms as a bidentate ligand, and Ca ion does not play an important role in florescence spectrum. In order to support experimental findings and also investigate molecular surfaces, natural bond orbital (NBO) and nonlinear optical (NLO) optical properties of CaNPG complex, density functional theory calculations have been performed by hybrid B3LYP level. The very small energy gap between α-spin frontier molecular orbitals (FMOs) is demonstrated that CaNPG is a very reactive, chemically soft and optically active complex. The high stabilization energies of hyperconjugative interactions are also demonstrate that the charge mobility in CaNPG is very high. As consistent with above findings, first static hyperpolarizability of CaNPG has been found to be 10 times higher than pNA which is a NLO material. [ABSTRACT FROM AUTHOR]

Abstract: A magnetically separable single-phase MgFe2O4 photocatalyst with a spinel crystal structure was synthesized by using the solid-state reaction method. The formation of spinel structure is confirmed by X-ray diffraction and Fourier transform infrared spectroscopy. The magnetic measurements showed that the photocatalyst material can be separated from water when an external magnetic field is added and redispersed into water solution after the external magnetic field is eliminated. It is one of the promising photocatalysts for waste water treatment. The photocatalytic activity of MgFe2O4 was investigated by using the photo-decomposition of methylene blue dye under visible light. The photoelectrochemical property of the MgFe2O4 was studied by measuring their photocurrent–potential behavior in 1 M NaOH electrolyte under AM 1.5100 mW cm−2 illumination. [Copyright &y& Elsevier]