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 language | English |
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Pages (from-to) | 4777-4779 |
Number of pages | 3 |
Journal | Inorganic Chemistry |
Volume | 25 |
Issue number | 26 |
DOIs | |
State | Published - 1986 |