Chemical Physics Letters

Structure and bonding in cisplatin and other Pt(II) complexes

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We present a theoretical investigation of the structural and electronic properties of cisplatin, transplatin and water-substituted cisplatin complexes, based on the density-functional theory in the gradient-corrected local density approximation and within the pseudopotential scheme. Vibrational properties for cisplatin and transplatin are also calculated. Our results are in very good agreement with available structural and spectroscopic data. New information is obtained about the intramolecular bonding in the water-substituted cisplatin species, which are believed to be fundamental intermediates in the interaction between cisplatin and DNA. © 1995.