The prediction of Raman spectra of platinum(II) anticancer drugs by density functional theory

We present the method of theoretical calculations of the Raman intensities and the simulated Raman spectra of platinum(II) complexes. Theoretical Raman spectra of the anticancer agents: cisplatin (1), carboplatin (2), cis-[Pt(orotato)(NH3)(2)] (3), cis-[PtCl2(NH3)(2-picoline)], ZD0473 (4), and the two transient species of 4 (the hydrolysis products) were calculated by density functional mPWIPW method with several basis sets. For comparison, the experimental Raman spectra of compounds 1-3 were measured. The clear-cut assignment of the Pt-ligand vibrations in the Raman spectra of the investigated compounds has been made on the basis of the calculated potential energy distribution. (C) 2004 Elsevier B.V. All rights reserved.