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Spectroscopic investigation, FMOs and NLO analyses of Zn(II) and Ni(II) phenanthroline complexes: A DFT approach
(PERGAMON-ELSEVIER SCIENCE LTD, 2015)
Computational studies were carried out on three Zn(II) and three Ni(II) complexes, namely [NiL1(phen)(2)], [ZnL1(phen)(2)], [NiL2(phen)(2)], [ZnL2(phen)(2)], [NiL3(phen)(2)] and [ZnL3(phen)(2)]. These complexes were ...
Preparation, spectral, X-ray powder diffraction and computational studies and genotoxic properties of new azo-azomethine metal chelates
(ELSEVIER SCIENCE BV, 2014)
A new tridentate azo-azomethine ligand, N'-[{2-hydroxy-5-[(4-nitrophenyl)diazenyl]phenl}methylidene]benzohydrazidemonohydrate, (sbH center dot H2O) (1), is prepared by condensation of benzohydrazide and 2-hydroxy-5-[(4-n ...
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 ...
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 ...
Investigations over optical properties of boron complexes of benzothiazolines
(PERGAMON-ELSEVIER SCIENCE LTD, 2019)
Quantum chemical analyses over benzothiazolines and their boron complexes are performed. In calculations, M06-2X method was selected with 6-31 + G(d,p) level. Structural and spectral (IR and NMR) characterization of studied ...
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 ...