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DFT investigation and molecular docking studies on dinuclear metal carbonyls containing pyridyl ligands with alkyne unit
(SPRINGER INTERNATIONAL PUBLISHING AG, 2019)
CO-releasing (CORM) complexes ([(CO)(4)LW](2)(mu-DPB) (L=CO, PMe3, P(OMe)(3), PPh3 and P(OPh)(3)) were optimized using various methods and basis sets. The most suitable level according to the correlation between the ...
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 ...
Quantum chemical studies on hypothetical Fischer type Mo(CO)(5)[C(OEt)Me] and Mo(CO)(5)[C(OMe)Et] carbene complexes
(ELSEVIER SCIENCE BV, 2018)
Quantum chemical calculations at B3LYP/LANL2DZ/6-31G(d) level were made on anti-eclipsed, anti-staggered, syn-eclipsed, syn-staggered conformers of hypothetical Fischer type Mo(CO)(5)[C(OEt)Me] and Mo(CO)(5)[C(OMe)Et] ...
Investigation of structural, electronic properties and docking calculations of some boron complexes with norfloxacin: A computational research
(PERGAMON-ELSEVIER SCIENCE LTD, 2018)
Quantum chemical calculations are performed over BF2R (1), B(NO)(2)R (2), B(CN)(2)R (3) and B(CH3)(2)R (4) IR: 1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yI)-1,4-dihydroquinoline-3-carboxylate]. Mentioned boron complex with ...
Determination of structural, spectral, electronic and biological properties of tosufloxacin boron complexes and investigation of substituent effect
(ELSEVIER SCIENCE BV, 2017)
Quantum chemical calculations are performed over some boron complexes with tosufloxacin. Boron complex with fluorine atoms are optimized at HF/6-31+G(d), B3LYP/6-31+G(d) and M062X/6-31+G(d) level and the best level is ...
Multi-properties of a new azo-Schiff base and its binuclear copper(II) chelate: Preparation, spectral characterization, electrochemical, potentiometric and modeling studies
(ELSEVIER SCIENCE BV, 2017)
In this study, chromophore group containing a new Schiff base ligand 2-{(E)-[(3-hydroxy-4-methoxyphenyl)imino]methy1}-4-[(E)-phenyldiazenyl]phenol H(2)L3/2H(2)O, formed by the 1:1 M condensation of 5-amino-2-methoxyphenol ...
Investigation of Structural, Electronic and Biological Properties of Two Zn(II) Complexes with Pentaaza Macrocyclic Schiff-Base Ligand: A DFT Approach
(SPRINGER/PLENUM PUBLISHERS, 2017)
Two zinc(II) complexes, [(ZnLBr)-Br-1](+) (1), and [ZnL2](2+) (2), are optimized by using density functional theory at B3LYP method with mix basis sets which are LANL2DZ/6-31G(d,p) and LANL2TZ+/6-31++G(d,p) basis sets. L-1 ...
Spectral, structural and quantum chemical computational and dissociation constant studies of a novel azo-enamine tautomer
(ELSEVIER SCIENCE BV, 2014)
We report here the synthesis of (6Z)-4-[(E)-(4-ethylphenyl)diazenyl]11-6-[[(2-hydroxy-5-methylphenyl)aminolmethylidene}cyclohexa-2,4-dien-1-one by the condensation reaction between 2-amino-4-methylphenol and 5-[(E)-(4-et ...