Method/Basis Set Investigation and Spectral Studies for Oximato-Bridged trans-Platinum(II) Dimer Used as Anticancer Drug

Authors : Koray SAYİN, Duran KARAKAS

Pages : 1-12

View : 31 | Download : 13

Publication Date : 2015-05-29

Article Type : Research Paper

Abstract :– Optimized molecular structure and vibrational spectra of oximatobridged platinuminsert ignore into journalissuearticles values(II); complex are investigated with different methods insert ignore into journalissuearticles values(HF, MP2, pure and hybrid DFT functions); and basis sets insert ignore into journalissuearticles values(CEP-4G, CEP-31G, CEP121G, LANL2DZ, LANL2MB, SDD);. Correlation coefficients of bond lengths and angles, CPU computational time and vibrational frequencies were used to determine the best method and basis set. The results show that HF/CEP-31G and MP2/CEP-31G are the best levels for optimized molecular structure and vibrational spectra, respectively. The UV-VIS and 1H-NMR spectra of mentioned complex are calculated by using HF/CEP-31G level. The active sites of this complex are determined by using molecular electrostatic potential insert ignore into journalissuearticles values(MEP); map
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