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DFT and TD-DFT studies on copper(II) complexes with tripodal tetramine ligands
(NATL INST SCIENCE COMMUNICATION-NISCAIR, 2013)
Copper(II) complexes, containing aliphatic tripodal tetramine ligand, [Cu(trpn)(NH3)](2+) (1), [Cu(tren)(NH3)](2+) (2), [Cu(332)(NH3)](2+) (3) and [Cu(322)(NH3)](2+) (4) are optimized at B3LYP/ LANL2DZ and B3LYP/GEN levels ...
Computational investigations of trans platinum(II) oxime complexes used as anticancer drug
(PERGAMON-ELSEVIER SCIENCE LTD, 2018)
Some platinum oxime complexes are optimized at HF/CEP-31G level which has been reported as the best level for these type complexes in the gas phase. IR spectrum is calculated and the new scale factor is derived. NMR spectrum ...
The investigation of the solvent effect on coordination of nicotinato ligand with cobalt(II) complex containing tris(2-benzimidazolylmethyl) amine: A computational study
(ELSEVIER SCIENCE BV, 2014)
The electronic structure of [Co(ntb)(nic)(+) complex ion are optimized by using density functional theory (DFT) method with mix basis set. Where (ntb) represents tris(2-benzimidazolylmethyl)amine ligand and (nic) is the ...
Structural, spectral, NLO and MEP analysis. of the [MgO2Ti2(OPri)(6)], [MgO2Ti2(OPri)(2)(acac)(4)] and [MgO2Ti2(OPri)(2)(bzac)(4)] by DFT method
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)
Quantum chemical calculations are performed on [MgO2Ti2(OPri)(6)] and [MgO2Ti2(OPri)(2)(L)(4)] complexes. L is acetylacetonate (acac) and benzoylacetonate (bzac) anion. The crystal structures of these complexes have not ...
Pd(II) complexes of novel phosphine ligands: Synthesis, characterization, and catalytic activities on Heck reaction
(TAYLOR & FRANCIS LTD, 2016)
Novel phosphine oxides, (((3-methylpyridin-2-yl)amino)methyl)diphenylphosphine oxide (1) and diphenyl((pyrazin-2-ylamino)methyl)phosphine oxide (2), were synthesized and characterized. Phosphines ligands (3 and 4) were ...
Theoretical spectroscopic study of seven zinc(II) complex with macrocyclic Schiff-base ligand
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)
Seven zinc complexes, which are [ZnL1](2+), [ZnL2](2+), [ZnL3](2+), [ZnL4](2+), [ZnL5](2+), [ZnL6](2+) and [ZnL7](2+), are studied as theoretically. Structural parameters, vibration frequencies, electronic absorption spectra ...
Theoretical study on the antitumor properties of Ru(II) complexes containing 2-pyridyl, 2-pyridine-4-carboxylic acid ligands
(ELSEVIER SCIENCE BV, 2017)
[Ru(bipy)(2)(CppH)](2+) (1), [Ru(bipy)(2)(Cpp-NH-Hex-COOH)](2+) (2), [Ru(dppz)(2)(CppH)](2+) (3) and [Ru(dppz)(2)(Cpp-NH-Hex-COOH)](2+) (4) were calculated by Hartree-Fock (HF), Density Functional Theory (DFT) hybrid B3LYP ...
Computational and experimental studies of 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol and its tautomers
(ELSEVIER SCIENCE BV, 2016)
A new azo-chromophore group containing a hydrazine-Schiff base compound, 2-[(E)-hydrazinylidenemethyl]-6-methoxy-4-[(E)-phenyldiazenyl]phenol, was synthesized and structurally characterized by single crystal X-ray diffraction ...
Computational study of some fluoroquinolones: Structural, spectral and docking investigations
(ELSEVIER SCIENCE BV, 2018)
Quantum chemical calculations are performed over norfioxacin, tosufloxacin and levofloxacin. The most stable structures for each molecule are determined by thermodynamic parameters. Then the best level for calculations is ...
Quantum chemical investigation of levofloxacin-boron complexes: A computational approach
(ELSEVIER SCIENCE BV, 2018)
Quantum chemical calculations are performed over some boron complexes with levofloxacin. Boron complex with fluorine atoms are optimized at three different methods (HF, B3LYP and M062X) with 6-31 + G(d) basis set. The best ...