Electronic Structure of Diammine(ascorbato)platinum(II) and the Trans Influence on the Ligand Dissociation Energy

W. J. Stevens, M. Krauss, Harold Basch

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Abstract

The electronic structure of the cis-Pt(NH3)2(ascorbate) molecule has been studied by valence-electron self-consistent-field calculations. A simpler molecule, cis-Pt(NH3)2(CH2OH)(OCH3), is used to model the ascorbate in a calculation of ligand binding energies. A comparison of localized ligand bonding orbital charge centroids and density plots supports the validity of the model compound to represent the bonding in the ascorbate. The Pt-C bond energy is calculated to exceed that for Pt-O by about 40 kcal/mol. The dissociation energies for the NH3ligands exhibit a strong trans influence with a low dissociation energy for the NH3trans to the Pt-C bond. These results suggest that this NH3ligand is suitable for exchange in these molecules.

Original languageEnglish
Pages (from-to)4777-4779
Number of pages3
JournalInorganic Chemistry
Volume25
Issue number26
DOIs
StatePublished - 1986

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