STRUCTURE AND BONDING IN CISPLATIN AND OTHER PT(II) COMPLEXES

We present a theoretical investigation of the structural and electroni c properties of cisplatin, transplatin and water-substituted cisplatin complexes, based on the density-functional theory in the gradient-cor rected local density approximation and within the pseudopotential sche me. Vibrational properties for cisplatin and transplatin are also calc ulated. Our results are in very good agreement with available structur al and spectroscopic data. New information is obtained about the intra molecular bonding in the water-substituted cisplatin species, which ar e believed to be fundamental intermediates in the interaction between cisplatin and DNA.