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Now showing items 11-15 of 15
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 ...
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 ...
Quantum chemical studies on the some inorganic corrosion inhibitors
(PERGAMON-ELSEVIER SCIENCE LTD, 2013)
Some quantum chemical parameters were calculated by using Hartree-Fock (HF) approximation, Density Functional Theory (DFT/B3LYP) and Moller Plesset perturbation theory (MP3) methods at LANL2DZ, LANL2MB and SOD levels in ...
Investigations of structural, spectral, electronic and biological properties of N-heterocyclic carbene Ag(I) and Pd(II) complexes
(ELSEVIER SCIENCE BV, 2019)
Computational analyses of two Ag(I) and two Pd(II) complexes were done. Benchmark analyses were performed to obtain the most appropriate calculation level for studied complexes. HF, B3LYP and M062 x method were selected ...