Theoretical study of the d(10)-d(8) interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)=C(L)Au(III)(R)(2)PH3] (R = -H -CH3; L = -H, -CH3) systems

Mendizabal, F; Zapata-Torres, G; Olea Azar C.

Abstract

We have carried out an ab initio study designed to shed some light on the aurophilic attractions between Au(I) and Au(III) in the [PH3Au(I)C(L) =C(L)Au(III)(R)2PH3] (where R=-H, -CH3; L=-H, -CH3) model. Calculations carried out at the MP2 level revealed important facts such as the presence of an intramolecular aurophilic interaction in the cis-complexes that stabilizes them with respect to the trans-isomers. Using two additional models to study the intermolecular interaction between Au(I) and Au(III) we were able to estimate an interaction energy between 21 and 25 kJmol-1 at the MP2 level of calculation.

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Título según WOS: Theoretical study of the d(10)-d(8) interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)=C(L)Au(III)(R)(2)PH3] (R = -H -CH3; L = -H, -CH3) systems
Título según SCOPUS: Theoretical study of the d10-d8 interaction between Au(I) and Au(III) on the cis/trans-[PH3Au(I)C(L)=C(L)Au(III)(R) 2PH3] (R=-H, -CH3; L=-H, -CH3) systems
Título de la Revista: CHEMICAL PHYSICS LETTERS
Volumen: 382
Número: 01-feb
Editorial: Elsevier
Fecha de publicación: 2003
Página de inicio: 92
Página final: 99
Idioma: English
DOI:

10.1016/j.cplett.2003.09.157

Notas: ISI, SCOPUS