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.