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Título

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

AutorMartín-Fernández, C.; Montero-Campillo, M. Merced; Alkorta, Ibon ; Elguero, José
Palabras claveDisiloxane
non-covalent interactions
cooperativity
Lewis acid
Lewis base
Fecha de publicación2018
EditorTaylor & Francis
CitaciónMolecular Physics 116: 1539-1550 (2018)
ResumenThe 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.
Versión del editorhttp://dx.doi.org/10.1080/00268976.2018.1433337
URIhttp://hdl.handle.net/10261/166051
Identificadoresdoi: 10.1080/00268976.2018.1433337
issn: 0026-8976
e-issn: 1362-3028
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