Computational study of the anticancer drug cisplatin

Abstract

Systems containing platinum (Pt) are more challenging for reliable computations, because Pt has 78 electrons and requires relativistic treatment. However, to reduce computational demands, most previous researchers used effective core potentials. In this investigation, we perform numerous computations on the cisplatin molecule with ab initio methods and density functional theory, some of which involve all electron and zero-order relativistic approximation. Tentative conclusions on the reliability of various methods are drawn from comparison of our results with previous calculations and available experimental data. Vibrational and electronic spectra are calculated and compared with previous studies and available experimental data.