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

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

doi:10.1021/ic00246a038

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

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

National Institute of Standards and Technology

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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 language	English
Pages (from-to)	4777-4779
Number of pages	3
Journal	Inorganic Chemistry
Volume	25
Issue number	26
DOIs	https://doi.org/10.1021/ic00246a038
State	Published - 1986

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

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.",

author = "Stevens, \{W. J.\} and M. Krauss and Harold Basch",

year = "1986",

doi = "10.1021/ic00246a038",

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journal = "Inorganic Chemistry",

issn = "0020-1669",

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T1 - Electronic Structure of Diammine(ascorbato)platinum(II) and the Trans Influence on the Ligand Dissociation Energy

AU - Stevens, W. J.

AU - Krauss, M.

AU - Basch, Harold

PY - 1986

Y1 - 1986

N2 - 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.

AB - 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.

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JO - Inorganic Chemistry

JF - Inorganic Chemistry

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ER -

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

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