The growing environmental consciousness and research into green lubricant technology in various industries has drawn a lot of attention to vegetable oils. The major negative aspect of vegetable oil is its poor oxidation stability. Recent research in ionic liquids (ILs) showed its potential as a base fluid and additive for lubricant applications. These are organic salts that dissolve at temperatures below 100 degrees C. Among the potential characteristics of ILs are their non-volatility, high oxidation stability, non-flammability, and high conductivity to heat and electricity. The present study synthesized a protic ionic liquid named dioctyl ammonium oleate (DAO). The optimum DAO percentage in rice bran oil (RBO) was then optimized based on the tribological properties. The electrical conductivity and basic lubricant properties, such as physicochemical, oxidation stability, corrosion stability, thermal properties, and extreme pressure capability of the optimized RBO-DAO blend were evaluated and compared with RBO. The developed RBO-DAO blend shows the potential to be used as a base fluid for electrical conductive lubricants due to its significantly enhanced electrical conductivity, better oxidation stability, and superior tribological properties. The optimum DAO weight percentage in RBO is 2 wt%. The results show the potential of electrical conductive lubricant developed to enhance the performance of electrical equipment, reduce static electricity in industrial machinery, and prevent lubricant degradation in the presence of electric current. The components of electric vehicles, such as bearings, pads, seals, and gear, also require electrical conductive lubricants to avoid premature failure and electromagnetic interference problems. The developed lubricant can be considered a potential alternative in various industries such as automotive, renewable systems, medical devices, robotics, high-speed machining, and so forth.

Single crystals of bimetallic 1-D coordination polymer, NiZnEDTA were grown by the single gel diffusion method. The agar-well diffusion technique and MTT assay test were done to examine the antimicrobial and anticancer activity of NiZnEDTA. The test outcomes of the MTT assay give a preliminary indication of the anticancer potential of the sample on MDA-MB-231 cells and its nontoxic nature to normal L929 cells. The third-order nonlinear optical characterization of NiZnEDTA was studied by Z-scan technique.

Single crystals of the chelated bimetallic metal-organic framework (MOF) of strontium and calcium of the ligand EDTA, with dielectric and nonlinear optical properties have been grown by gel diffusion technique. The com-pound belongs to the monoclinic space group C 2/c with unit cell parameters a = 19.597(3) angstrom, b = 11.5595(19) angstrom, c = 16.010(3) angstrom, alpha = 90 degrees,beta = 95.646(5)degrees and gamma = 90 degrees. Further characterization of the crystal was done by CHN analysis, FT-IR, FT-Raman spectroscopy and thermogravimetry. Using UV-visible spectroscopy, optical pa-rameters of the MOF were investigated. The frequency dependence of dielectric loss and dielectric constant of the crystal were studied. Z scan studies have been applied to find out third order nonlinear optical parameters of the grown MOF. Optical limiting threshold of the compound was also studied.

Calcium acetamido iminodiacetate single crystals with third order nonlinear optical activity have been synthesized by silica gel diffusion method. The structure of the compound was confirmed by elemental analysis, FT - IR, FT-Raman spectroscopy and single crystal X-ray diffraction method. Thermogravimetry was used quite strategically to establish the thermal stability. The compound belongs to orthorhombic space group Pbac, having cell parameters a = 9.4805(6) A, b = 9.9256 (7) A, c = 20. 4046 (14) A, alpha = beta = gamma = 90 degrees Optical parameters for the crystals were examined using UV-Visible spectroscopy. Z scan technique has been utilized to find out nonlinear refractive index, nonlinear absorption coefficient and third order susceptibility. Procured results of Z scan support the suitability of the grown crystal for photonics and laser assisted uses.

A 3D supramolecular metal organic framework of dysprosium has been fabricated through a facile hydrothermal procedure with the ligand, 2,6-naphthalene disulphonic acid and the co-ligand, 4,4'-bipyridine. The MOF has been characterized as [C60H81DyN8O30S4] by routine analytical procedures. SXRD studies of the MOF show the existence of a hydrogen-bonded 3D supramolecular structure with high porosity. It crystallizes in monoclinic space group P21/n with unit cell parameters, a = 16.5424(6) Å, b = 37.0052(14) Å, c = 24.4361(9) Å, β = 100.7410°, α = γ = 90°. The Dy-MOF has eight coordinated water molecules around the metal centre and exhibits square anti-prismatic geometry. The band gap is 3.11 eV. The degradation experiments under visible light confirmed that Dy-MOF can act as a photocatalyst. Addition of hydrogen peroxide remarkably increases the degradation efficiency of the MOF through an advanced oxidation process. The newly synthesized MOF produced sharp emission peaks characteristic of dysprosium ion.

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Metal organic frameworks of zinc, copper and manganese with ethylenediaminetetraacetic acid have been synthesised using a solvothermal approach. They have been characterised using IR, PXRD, SEM, EDAX and UV spectral analyses. The efficiency of these MOFs in the sensing of toxic heavy metal ions such as cadmium, lead and chromium was analysed using the changes observed in the UV absorption spectra. Their efficiency in sensing these ions in water having a mixture of these ions have also been analysed.

Herein, we report the hydrothermal synthesis of a stable and porous 3D-supramolecular frame work of manganese. The ligands used for the fabrication of Mn-MOF are 1,5-naphthalene di sulphonic acid and 4,4'-bipyridine. The applicability of the synthesized MOF as a reusable catalyst in the degradation of methylene blue (MB) under visible light has been investigated. Through the intervention of advanced oxidation process, the Mn-MOF exhibits enhanced photocatalytic activity in the presence of hydrogen peroxide. The active species that facilitates the dye degradation are hydroxyl radicals and holes.

Excessive use of nonrenewable mineral fuels in the past decades have polluted the environment, bringing about the greenhouse effect and climate change. Photocatalytic water splitting is a clean technology that transforms sunlight into renewable, sustainable green hydrogen energy. Metal-organic frameworks (MOFs) and nanocomposites derived from them are especially useful in producing this hydrogen energy.

Spectroscopic, electronic and chemical properties and molecular docking simulations of ethyl-2-(4-ethoxybenzylidene)-7-methyl-3-oxo-5-(4-benzyloxyphenyl)-2,3-dihydro-5H-[1,3] thiazolo [3,2-a]pyrimidine-6-carboxylate (EMTP) have been extensively studied and discussed on DFT calculations. Using potential energy scans for various rotable bonds to obtain the lowest energy conformer, conformational analysis was achieved. Electronic, chemical, and drug-likeness properties are analyzed. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals have also been computed and predicted from wavefunction analysis. To understand the interaction between receptor and inhibitor EMTP ligand drug, we have performed molecular docking and molecular dynamics (MD) simulations. Docking binding affinities and the formation of a good number of hydrogen bonds suggest that EMTP appears to be a promising drug for the selected inhibitors.

A 3D-supramolecular zinc incorporated metal organic framework has been synthesized using 2,6 naphthalene disulphonic acid as the ligand and 4,4'-bipyridine as the co-ligand by adopting a hydrothermal strategy. The MOF was characterized for its composition, functional groups, morphology as well as crystal structure, by resorting to various analytical techniques. The visible light driven photocatalytic activity of the MOF was analyzed with respect to the degradation of methylene blue. The addition of hydrogen peroxide as the electron acceptor to an analyte system of Zn-MOF and the dye remarkably enhanced the photocatalytic activity. The degradation of the dye proceeds through ligand-to-metal charge transfer (L-MCT). The enhanced photocatalytic activity in the presence of the electron acceptor is attributed to advanced oxidation process. The trapping experiments using scavengers indicate that hydroxyl radicals and holes are the species responsible for photocatalytic degradation of MB using Zn-MOF. Leaching experiments prove the stability of the MOF. Recycling experiments proves the long term stability of the MOF photocatalyst in the degradation of methylene blue. (c) 2021 Elsevier B.V. All rights reserved.

Hetero bimetallic metal organic framework (MOF) of zirconium, and copper has been synthesized using benzene-1,4-dicarboxylic acid (BDC) as the linker by solvothermal synthesis. The MOF has been characterized using FT-IR, powder XRD, FE-SEM, EDAX, TEM, TGA, UV and PL analysis. Also the sensing capability of the MOF has been investigated using different concentrations of toxic metal ions like lead (II) and chromium (VI).

Stacked nanorods of cobalt and nickel based hetero bimetallic organic frameworks (MOFs) of 2-amino benzene dicarboxylic acid are developed as photocatalyst for hydrogen evolution reaction. The ratio of metals in the catalyst is tuned to achieve a narrow band gap, and the MOF with optimized Ni to Co ratio of 1: 0.5 (1Ni0.5Co@NH2BDC) exhibited the lowest band gap (2.2 eV) and electron-hole recombination rate. The catalyst exhibits enhanced photocatalytic activity for hydrogen evolution reaction due to the absorption of photons by 2-amino benzene dicarboxylic acid and excitation of electrons from HOMO to LUMO of the organic linker. The excited electrons relay to the cluster of the framework and reduce the protons gather around the cluster to hydrogen. The holes in the HOMO state are occupied by the electrons from the sacrificial agents and it supports the photocatalytic hydrogen evolution by avoiding electron-hole recombination. The stability of MOF catalyst in water splitting medium even with sacrificial agents confirms its competency with the state-of-the-art photocatalytic materials. (c) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

•MD simulations give the stability nature of molecules.•Single crystal XRD with spectroscopic analysis.•Nucleophilic and electrophilic sites are identified.•Studied NLO, MEP and NBO.•Docking identifies the pharmacological property.

This article has been retracted: please see Elsevier Policy on Article Withdrawal (https://www.elsevier.com/about/our-business/policies/article-withdrawal).This article has been retracted at the request of the Editor in Chief.The corresponding author contacted the journal to report that a wrong version of the manuscript has been uploaded and processed during the proof revision stage. Since the notification was received after the article was already assigned to a volume, the Editor in Chief decided to retract the publication. The corrected paper is available at https://doi.org/10.1016/j.molstruc.2019.127035.

In the present study, the title compound 1,7-bis(4-bromophenyl)heptane-1,7-dione (BBPHD) was synthesized according to the procedure described in literature, and its solid state crystal structure was characterized by the single crystal x-ray diffraction study. The complete crystallographic information has been reported in the present work. Physicochemical characterization by various spectral tools such as FT-IR, FT-Raman, 1H NMR, 13C NMR and UV–visible, have been performed as well and these results have been correlated with the theoretical data. The ground state geometrical optimization of the title compound has been performed using the DFT/B3LYP/6–311++G(d,p) level of theory in gas phase. Extracted molecular structure obtained by x-ray difractometry has been used as the starting molecular structure for geometrical optimizations. Computationally obtained structural and geometric parameters are in good agreement with the experimentally obtained values. The experimental FT-IR and FT-Raman spectral data were compared with the theoretical spectral data and the complete assignment of vibrational wave numbers has been done on the basis of potential energy distribution (PED). In addition, reactive properties have been addressed on the basis of frontier molecular orbital analysis, global chemical reactivity descriptors, natural bond order (NBO) analysis, nonlinear optical (NLO) properties, molecular electrostatic potential (MEP) and average local ionization energy (ALIE) surfaces. Molecular dynamics (MD) simulations have been used in order to study the influence of water to the title compound. The docked ligand forms a stable complex with feruloyl esterase inhibitor and could be considered as a lead compound for the development of new antioxidant drug.

Two novel imidazole derivatives, 2-chloro-4,5-dimethyl-1-phenyl-1H-imidazole (C11H11ClN2)(PHENYLI) and 2-chloro-4,5-dimethyl-1-(o-tolyl)-1H-imidazole (C12H13ClN2) (TOLYLI), have been obtained by a procedure based on solvent-free synthesis pathway. Newly synthetized imidazole derivatives have been characterized experimentally by IR, FT-Raman and NMR techniques, while their reactive properties have been predicted on the basis of density functional theory (DFT) calculations and molecular dynamics (MD) simulations. The NLO behavior of the title compounds is greater than that of the standard NLO material urea. MEP analysis gives the most reactive sites in the molecules. TOLYLI compound reveals anti-bacterial activity against all four bacterial strain in both gram positive and gram negative bacteria and PHENYLI compound showed in gram positive and gram negative bacteria both with very good immense and has more sensitive. Interactions of these novel imidazole derivatives with selected protein have been computationally investigated by molecular docking procedure. The docking studies suggest that the compounds might exhibit inhibitory activity against APO-liver alcohol dehydrogenase inhibitor.