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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 ...
The investigation of corrosion inhibition efficiency on some benzaldehyde thiosemicarbazones and their thiole tautomers: Computational study
(ELSEVIER SCIENCE BV, 2015)
Quantum chemical calculations using three methods, Hartree-Fock (HF), Moller-Plesset (MP) and density functional theory (DFT/B3LYP) method with SOD, 6-31G(d,p) and 6-31++G(d,p) basis sets are performed some benzaldehyde ...