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Authordc.contributor.authorMendizábal Emaldía, Fernando 
Authordc.contributor.authorDonoso, Daniela 
Authordc.contributor.authorOlea Azar, Claudio 
Authordc.contributor.authorMera Adasme, Raúl 
Cita de ítemdc.identifier.citationJournal of Molecular Structure: THEOCHEM, Volumen 803, Issue 1-3, 2018, Pages 39-44
Abstractdc.description.abstractWe 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
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.uri
Sourcedc.sourceJournal of Molecular Structure: THEOCHEM
Keywordsdc.subjectElectron correlation effects
Keywordsdc.subjectMetallophilic attraction
Títulodc.titleTheoretical study of the interaction d10-s2 between Pt(0) and metals on the [Pt(PH3)3M] complexes (M = Hg(0), Au(-I))
Document typedc.typeArtículo de revista
Indexationuchile.indexArtículo de publicación SCOPUS

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Attribution-NonCommercial-NoDerivs 3.0 Chile
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile