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Authordc.contributor.authorMendizábal Emaldía, Fernando 
Authordc.contributor.authorMiranda Rojas, Sebastián 
Authordc.contributor.authorBarrientos Poblete, Lorena 
Admission datedc.date.accessioned2018-12-20T14:06:42Z
Available datedc.date.available2018-12-20T14:06:42Z
Publication datedc.date.issued2015
Cita de ítemdc.identifier.citationPhysical Chemistry Chemical Physics, Volumen 17, Issue 39, 2018, Pages 26417-26428
Identifierdc.identifier.issn14639076
Identifierdc.identifier.other10.1039/c5cp04503g
Identifierdc.identifier.urihttp://repositorio.uchile.cl/handle/2250/153956
Abstractdc.description.abstractThis journal is © the Owner Societies.The electronic structure and spectroscopic properties of [Hg(C<inf>6</inf>F<inf>5</inf>)<inf>2</inf>]<inf>2</inf>-{L}, [Hg<inf>3</inf>(o-C<inf>6</inf>F<inf>4</inf>)<inf>3</inf>]<inf>2</inf>·{L} (L = naphthalene, biphenyl, fluorene) and [Hg<inf>3</inf>(o-C<inf>6</inf>F<inf>4</inf>)<inf>3</inf>]{Au<inf>3</inf>(μ-C(OEt)=NC<inf>6</inf>H<inf>4</inf>CH<inf>3</inf>)<inf>3</inf>}<inf>n</inf> (n = 1, 2) adducts were studied at the HF, MP2, SCS-MP2, DFT and DFT-D3 levels. The intermolecular interactions among the fragments were analyzed using the levels of calculations proposed. The energy decomposition analysis at the TPSS-D3 level was used to define the dominant components of the interaction. The van der Waals interactions between mercury and arene (Hg-arene) were found to be the main short-range stability contribution in the [Hg(C<inf>6</inf>F<inf>5</inf>)<inf>2</inf>]<inf>2</inf>-{L} and [Hg<inf>3</inf>(o-C<inf>6</inf>F<inf>4</inf>)<inf>3</inf>]<inf>2</i
Lenguagedc.language.isoen
Publisherdc.publisherRoyal Society of Chemistry
Type of licensedc.rightsAttribution-NonCommercial-NoDerivs 3.0 Chile
Link to Licensedc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/cl/
Sourcedc.sourcePhysical Chemistry Chemical Physics
Keywordsdc.subjectPhysics and Astronomy (all)
Keywordsdc.subjectPhysical and Theoretical Chemistry
Títulodc.titleTheoretical study on interactions of fluorinated organomercurials with arene and gold fragments
Document typedc.typeArtículo de revista
Catalogueruchile.catalogadorSCOPUS
Indexationuchile.indexArtículo de publicación SCOPUS
uchile.cosechauchile.cosechaSI


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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