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dc.contributor.authorMartín-Fernández, C.-
dc.contributor.authorMontero-Campillo, M. Merced-
dc.contributor.authorAlkorta, Ibon-
dc.contributor.authorElguero, José-
dc.date.accessioned2018-06-11T10:23:45Z-
dc.date.available2018-06-11T10:23:45Z-
dc.date.issued2018-
dc.identifierdoi: 10.1080/00268976.2018.1433337-
dc.identifierissn: 0026-8976-
dc.identifiere-issn: 1362-3028-
dc.identifier.citationMolecular Physics 116: 1539-1550 (2018)-
dc.identifier.urihttp://hdl.handle.net/10261/166051-
dc.description.abstractThe behaviour of disiloxane 1 towards a set of Lewis acids (LA) and Lewis bases (LB) forming complexes through its oxygen and silicon atoms, respectively, was studied at the MP2/aug′-cc-pVTZ level of theory, exploring a wide variety of non-covalent interactions. Disiloxane is a moderate electron acceptor and a good electron donor, exhibiting in the latter case binding energies up to almost −100 kJ/mol with BeCl. Cooperativity effects were also analysed by looking at ternary 1:LA:LB complexes. Shorter intermolecular distances than in the corresponding binary complexes and a negative contribution of the three-body term to the binding energy indicate that the non-covalent interactions allowed by disiloxane through its acid and basic centres cooperate between them to reinforce both donor–acceptor pairs. These effects are particularly strong in complexes involving beryllium and triel bonds, but are also relevant for complexes containing hydrogen bonds.-
dc.description.sponsorshipComunidad Autónoma de Madrid [grant number S2013/MIT2841, Fotocarbon]; Ministerio de Economía y Competitividad [grant number CTQ2015-63997-C2-2-P].-
dc.publisherTaylor & Francis-
dc.relationMINECO/ICTI2013-2016/CTQ2015-63997-C2-2-P-
dc.rightsclosedAccess-
dc.subjectDisiloxane-
dc.subjectnon-covalent interactions-
dc.subjectcooperativity-
dc.subjectLewis acid-
dc.subjectLewis base-
dc.titleWeak interactions and cooperativity effects on disiloxane: a look at the building block of silicones-
dc.typeartículo-
dc.relation.publisherversionhttp://dx.doi.org/10.1080/00268976.2018.1433337-
dc.date.updated2018-06-11T10:23:45Z-
dc.description.versionPeer Reviewed-
dc.language.rfc3066eng-
dc.contributor.funderComunidad de Madrid-
dc.contributor.funderMinisterio de Economía, Industria y Competitividad (España)-
dc.relation.csic-
dc.identifier.funderhttp://dx.doi.org/10.13039/100012818es_ES
dc.identifier.funderhttp://dx.doi.org/10.13039/501100010198es_ES
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