Study of some properties of quinone derivatives from quantum chemical calculations
Sign Up to like & getrecommendations! Published in 2018 at "Optical and Quantum Electronics"
DOI: 10.1007/s11082-018-1603-0
Abstract: AbstractThe electronic energies, electronic structures and the linear and non linear optical properties of some Quinone derivative have been calculated by adopting the LDA and GGA approximations for the exchange–correlation potential within the MP2 and… read more here.
Keywords: quantum chemical; properties quinone; study properties; quinone derivatives ... See more keywords
Quantum chemical calculations on the mechanism and kinetics of ozone-initiated removal of p-coumaryl alcohol in the atmosphere.
Sign Up to like & getrecommendations! Published in 2020 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2020.126744
Abstract: p-Coumaryl alcohol (p-CMA), as the simplest lignin precursor, was determined in the process of lignin polymer degradation and wood smoke. However, its transformation and migration in the atmosphere have not been well clarified. In this… read more here.
Keywords: quantum chemical; initiated removal; chemical calculations; cma ... See more keywords
Water-mediated weakening of inter-ionic interactions in aqueous mixtures of ionic liquid: An investigation combining quantum chemical calculations and molecular dynamics simulations
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2019.04.027
Abstract: Abstract Quantum chemical calculations and molecular dynamic simulations have been performed to understand the structure and energetics of ionic liquid (IL) in presence of water. Addition of water is found to induce charge flow from… read more here.
Keywords: water; quantum chemical; ionic liquid; chemical calculations ... See more keywords
Quantum chemical calculations for the norbadione A complexes with Cs+, K+, and Na+ in gas and aqueous phases
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.05.012
Abstract: Abstract We perform quantum chemical calculations for the Cs+, K+, and Na+ complexes of norbadione A (NBA), a pigment molecule in mushrooms known to accumulate Cs+. A numerical two-step approach, by Ota et al., is… read more here.
Keywords: gas aqueous; quantum chemical; complexes gas; norbadione complexes ... See more keywords
Mechanisms of metal-dependent non-redox decarboxylases from quantum chemical calculations
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Structural Biotechnology Journal"
DOI: 10.1016/j.csbj.2021.05.044
Abstract: Quantum chemical calculations are today an extremely valuable tool for studying enzymatic reaction mechanisms. In this mini-review, we summarize our recent work on several metal-dependent decarboxylases, where we used the so-called cluster approach to decipher… read more here.
Keywords: non redox; decarboxylase; quantum chemical; mechanisms metal ... See more keywords
Supramolecular interactions in itaconic acid-2-amino-4,6-dimethylpyrimidine molecular adduct: Physicochemical characterisation and quantum chemical calculations for the molecular adduct
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physics and Chemistry of Solids"
DOI: 10.1016/j.jpcs.2019.01.013
Abstract: Abstract Quantum chemical calculations of an organic molecular adduct, itaconic acid: 2-amino-4,6-dimethylpyrimidine (IADAP) were carried out using B3LYP/6-311G(d,p), Cam-B3LYP/6-311G(d,p) and B3LYP/aug-cc-pVDZ levels of theory. The calculated geometric parameters were in good agreement with experimental values.… read more here.
Keywords: itaconic acid; adduct; quantum chemical; chemical calculations ... See more keywords
Crystallographic and spectroscopic studies as well as DFT quantum chemical calculations of hydrazo-bond conformation in 4,4′-dimethyl-3,3′,5,5′-tetranitro-2,2-hydrazobipyridine
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.07.040
Abstract: Abstract The crystal and molecular structures of 4,4′-dimethyl-3,3′,5,5′-tetranitro-2,2′-hydrazobipyridine have been determined by X-ray diffraction studies and DFT quantum chemical calculations. The 6-311G (2d, 2p) basis set with the B3LYP functional has been used to discuss… read more here.
Keywords: dimethyl tetranitro; tetranitro hydrazobipyridine; quantum chemical; dft quantum ... See more keywords
Synthesis, characterization, quantum chemical calculations and antioxidant activity of new bis-isatin carbohydrazone and thiocarbohydrazone derivatives
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.07.002
Abstract: Abstract 1,5-Bis(5-chloro-2-oxoindolin-3-ylidene)thiocarbohydrazone (3), 1,5-Bis(5-metoxy-2-oxoindolin-3-ylidene)thiocarbohydrazone (4), 1,5-Bis(5-metoxy-2-oxoindolin-3-ylidene)carbohydrazone (5) were obtained from isatins and thio/carbohydrazides under reflux in absolute ethanol. The structures of these synthesized compounds were determined using FT-IR, 1H NMR, 13C NMR spectroscopy, and elemental… read more here.
Keywords: antioxidant activity; quantum chemical; chemical calculations; bis ... See more keywords
Quantum chemical calculations, physico-chemical characterizations and crystal structural analysis of a new organic - hydrogen bond networked crystal, 2-aminothiazolium benzilate
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.07.025
Abstract: Abstract A new organic proton transfer compound, 2-aminothiazoliumbenzilate (2-ATB) was synthesized and single crystals of the compound were grown by solvent evaporation-solution growth method at ambient temperature. The compound was characterized by elemental analysis, UV–Vis… read more here.
Keywords: hydrogen; quantum chemical; chemical calculations; new organic ... See more keywords
Synthesis, characterization, ab initio quantum chemical calculations and molecular docking studies of Se bearing phenoxo-bridged bimetallic Ni(II) complexes
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128771
Abstract: Abstract In this paper, we report the reactivity of Ni(dppe)Cl2; dppe = bis(diphenylphosphino)ethane, with phenol based selenium bearing macroacyclic Schiff bases, 2,6-bis({N-[2-(phenylselenato)ethyl]} benzimidoyl)-4-methylphenol and 2,6-bis({N-[3-(phenylselenato)propyl]}benzimidoyl)-4-methylphenol. The reaction of Ni(dppe)Cl2 with these Se2N2O ligands in 1:1 M ratio yield… read more here.
Keywords: quantum chemical; chemical calculations; bis; bimetallic complexes ... See more keywords
Determination of molecular force field parameters for nitronyl nitroxide derivatives using quantum chemical calculations
Sign Up to like & getrecommendations! Published in 2017 at "Polyhedron"
DOI: 10.1016/j.poly.2017.03.009
Abstract: Abstract The molecular force field plays an important role in molecular design. The force field parameters of small molecules were obtained by applying quantum chemical calculations on a limited number of compounds. However, force field… read more here.
Keywords: nitronyl nitroxide; quantum chemical; force field; field ... See more keywords