Theoretical study of the interaction d(10)-s(2) between Pt(0) and metals on the [Pt(PH3)(3)M] complexes (M = Hg(0), Au(-I))

Mendizabal, F; Donoso D.; Olea Azar C.; Mera R.

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 the individual metals. The dispersion term (R-6) is found as the principal contribution in the stability at the long and short distances in the [Pt(PH3)3Hg] complex. While in [Pt(PH3)3Au]- complex, the electrostatic and charge-induced dipole terms are found as the principal contributions in the stability at the long distances. © 2006 Elsevier B.V. All rights reserved.

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Título según WOS: Theoretical study of the interaction d(10)-s(2) between Pt(0) and metals on the [Pt(PH3)(3)M] complexes (M = Hg(0), Au(-I))
Título según SCOPUS: Theoretical study of the interaction d10-s2 between Pt(0) and metals on the [Pt(PH3)3M] complexes (M = Hg(0), Au(-I))
Título de la Revista: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volumen: 803
Número: 01-mar
Editorial: ELSEVIER SCIENCE BV
Fecha de publicación: 2007
Página de inicio: 39
Página final: 44
Idioma: English
URL: http://linkinghub.elsevier.com/retrieve/pii/S0166128006006361
DOI:

10.1016/j.theochem.2006.09.023

Notas: ISI, SCOPUS