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Synthesis, characterization and quantum chemical ab initio calculations of new dimeric aminocyclodiphosph(V)azane and its Co(II), Ni(II) and Cu(II) complexes.
Electronic spectra and magnetic susceptibility measurements as well as quantum chemical calculations reveal square planar geometry for Cu(II) and Ni(ii) complexes and tetrahedral geometry for Co( II) complex.
Substituents effect on the spectral studies on rutheninum(III) complexes of 5(-4'-derivatives phenyldiazo)-3-phenyl-2-thioxo-4-thiazolidinone.
IR spectra show that the ligand is neutral bidentate forming thereby a six-membered chelating ring and concomitant formation of an intramolecular hydrogen bond in a octahedral environment around the Ru(III) ion.
Quantum chemical calculations and experimental investigations on 2-aminobenzoic acid-cyclodiphosph(V)azane derivative and its homo-binuclear Cu(II) complex
Abstract A novel 2-aminobenzoic acid-cyclodiphosph(V)azane ligand H 4 L and its homo-binuclear Cu(II) complex of the type [Cu 2 L(H 2 O) 2 ].2.5 H 2 O in which L is 1,3-di(- o
Computational Studies on the Thermodynamic and Kinetic Parameters of Oxidation of 2-Methoxyethanol Biofuel via H-Atom Abstraction by Methyl Radical
In this work, a theoretical investigation of thermochemistry and kinetics of the oxidation of bifunctional 2-Methoxyethanol (2ME) biofuel using methyl radical was introduced and calculations show that energy barriers for n-butanol oxidation increase in the order of α ‹ O ‹ ϒ ‹ β ‹ ξ, which are consistent with previous data.
Computational study and in vitro evaluation of the anti-proliferative activity of novel naproxen derivatives
Abstract In the present work, five naproxen derivatives, i.e., 3-amino-(4E)-5-imino-1-[2-(6-methoxy-2-naphthyl)propanoyl]-4-(benzylidene)-4,5-dihydro-1H-pyrazole (a),
Synthesis, spectral and quantum chemical studies on NO-chelating sulfamonomethoxine-cyclophosph(V)azane and its Er(III) complex.
The structures of the novel isolated products are proposed based on elemental analyses, IR, UV-VIS, (1)H N MR, (31)P NMR, SEM, XRD spectra, effective magnetic susceptibility measurements and thermogravimetric analysis (TGA).
Temperature and substituent effects on the dissociation constants of 5-azorhodanine derivatives. Semi-empirical quantum mechanical calculation.
Detailed analysis of the electronic structure and properties of some rhodanine derivatives (RDs) indicates that the dissociation processes are non-spontaneous, endothermic and entropically unfavourable.
Ab-initio molecular geometry and normal coordinate analysis of pyrrolidine molecule.
The molecular geometry of pyrrolidine was quantum mechanically calculated using the split valence 6-31G** basis set and the molecular force field was determined by refining the initial set of force constants using the least square fit method instead of using the less accurate scaling factor methods.
Origin of reverse stability of diphosphouracil tautomers compared to their analogue uracil: DFT and ab initio study
Abstract DFT (BMK, MPW1K and B3LYP) and ab initio complete basis set (CBS-QB3) methods are used to study the stability order and tautomerization processes of all possible 13 diphosphouracil tautomers
Interaction of psoralens with DNA-bases (I). An ab initio quantum chemical, density functional theory and second-order Møller-Plesset perturbational study
Abstract High level quantum mechanical methods were used to study the intercalation complexes of psoralen and 8-methoxy psoralen with DNA. The energetics, structures and properties of isolated