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Weak interactions and cooperativity effects on disiloxane: a look at the building block of silicones

AuthorsMartín-Fernández, C.; Montero-Campillo, M. Merced; Alkorta, Ibon ; Elguero, José
non-covalent interactions
Lewis acid
Lewis base
Issue Date2018
PublisherTaylor & Francis
CitationMolecular Physics 116: 1539-1550 (2018)
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.
Publisher version (URL)http://dx.doi.org/10.1080/00268976.2018.1433337
Identifiersdoi: 10.1080/00268976.2018.1433337
issn: 0026-8976
e-issn: 1362-3028
Appears in Collections:(IQM) Artículos
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