Method and Basis Set Investigations and Computational Spectral Studiesfor Oximato-Bridged trans-Platinum(II) Dimer Used as Anticancer Drug

Optimized molecular structure and vibrational spectra of oximato-bridged platinum(II) complex are investigated with different methods (HF, MP2, pure and hybrid DFT functions) and basis sets (CEP-4G, CEP-31G, CEP-121G, 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 (MEP) map.