Theoretical study of the interaction d10-s2 between Pt(0) and metals on the [Pt(PH3)3M] complexes (M = Hg(0), Au(-I))
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Mendizábal Emaldía, Fernando
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Theoretical study of the interaction d10-s2 between Pt(0) and metals on the [Pt(PH3)3M] complexes (M = Hg(0), Au(-I))
Abstract
We studied the attraction between [Pt(PH3)3] and the metals (Hg(0) and Au(-I)) in the hypothetical [Pt(PH3)3M] isoelectronic complexes using ab initio methodology. We found that the changes around the equilibrium distance Pt-M and in the interaction energies are sensitive to the electron correlation potential. This effect was evaluated using several levels of theory, including HF, MPn (n = 2-4), CCSD and CCSD(T). In the [Pt(PH3)3Hg] complex, at the different methodology levels are obtained interaction energies at the equilibrium distance Re (Pt-Hg) range from 10 to 42 kJ/mol. Such magnitude are in the order of a metallophilic interaction. On the other hand, in the [Pt(PH3)3Au]- complex, the interaction energies Au-Pt are range from 35 to 129 kJ/mol, beyond the metallophilic interaction. At long-distances, the behaviour of the [Pt(PH3)3-M] interaction may be related mainly to electrostatic, charge-induced dipole and dispersion terms, involving the individual properties of [Pt(PH3)3] and
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URI: https://repositorio.uchile.cl/handle/2250/153787
DOI: 10.1016/j.theochem.2006.09.023
ISSN: 01661280
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Journal of Molecular Structure: THEOCHEM, Volumen 803, Issue 1-3, 2018, Pages 39-44
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