Juhasz, M; Takahashi, S.; Arulmozhiraja, Sundaram; Fujii, Toshihiro
The energies of the Pt-NH3 and Pt-Cl bonds of cisplatin are calculated by means of a density functional theory method with the B3LYP functional and various basis sets. The calculated bond energies of 37.38 kcal.mol-1 and 64.35 kcal.mol-1 for Pt-NH3 and Pt-Cl, respectively, agree well with the experimental values (37.28 kcal.mol-1 and 69.31 kcal.mol-1 respectively) derived from enthalpy changes. The proton and lithium ion affinities of cisplatin are also obtained with the B3LYP functional....[Show more]
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