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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 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 ...
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 ...