DFT calculation of molecular structures and vibrational spectra of antitumor drugs: cis-[Pt(CH 3CN) 2Cl 2

Abstract

The molecular structure and vibrational frequencies of cis-[Pt(CH 3CN) 2Cl 2] were calculated by five density functional theory (DFT) and HF methods using several basis sets. The theoretical results are discussed and compared with the experimental data. It is remarkable that mPW1PW91 and PBE1PBE methods at SDD basis sets are clearly superior to the remaining density functional methods in predicting the structures of cis-[Pt(CH 3CN) 2Cl 2]. Mean deviation between the calculated harmonic and observed fundamental vibrational frequencies for each method is also calculated. The results indicate that mPW1PW91 and PBE1PBE methods at SDD basis sets are also the best to predict vibrational spectra of cis-[Pt(CH 3CN) 2Cl 2].