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Bond energies (Pt-NH 3 , Pt-Cl) and proton affinity of cisplatin: A density functional theory approach

Juhasz, M; Takahashi, S.; Arulmozhiraja, Sundaram; Fujii, Toshihiro

Description

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]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
URI: http://hdl.handle.net/1885/61746
Source: Journal of Structural Chemistry
DOI: 10.1134/S0022476612030043

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