Carboplatin versus cisplatin: density functional approach to their molecular properties

Carboplatin is a platinum-based drug in common clinical use. Here we present the first ab initio calculation of its molecular properties, namely structural, electronic and vibrational. Comparison of the calculated molecular structure with experimental data taken in the solid phase shows quite good agreement. Comparison of our results on its parent complex, cisplatin, is particularly instructive. Unlike the chlorine ligands in cisplatin, the substituting dicarboxylate strongly participates in the chemically active orbitals.