Por favor, use este identificador para citar o enlazar a este item:
http://hdl.handle.net/10261/166051
COMPARTIR / EXPORTAR:
SHARE CORE BASE | |
Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL | DATACITE | |
Título: | Weak interactions and cooperativity effects on disiloxane: a look at the building block of silicones |
Autor: | Martín-Fernández, Carlos CSIC ORCID; Montero-Campillo, M. Merced CSIC ORCID; Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Palabras clave: | Disiloxane Non-covalent interactions Cooperativity Lewis acid Lewis base |
Fecha de publicación: | 2018 | Editor: | Taylor & Francis | Citación: | Molecular Physics 116: 1539-1550 (2018) | Resumen: | The 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 editor: | http://dx.doi.org/10.1080/00268976.2018.1433337 | URI: | http://hdl.handle.net/10261/166051 | DOI: | 10.1080/00268976.2018.1433337 | Identificadores: | doi: 10.1080/00268976.2018.1433337 issn: 0026-8976 e-issn: 1362-3028 |
Aparece en las colecciones: | (IQM) Artículos |
Ficheros en este ítem:
Fichero | Descripción | Tamaño | Formato | |
---|---|---|---|---|
accesoRestringido.pdf | 15,38 kB | Adobe PDF | Visualizar/Abrir |
CORE Recommender
SCOPUSTM
Citations
10
checked on 20-abr-2024
WEB OF SCIENCETM
Citations
10
checked on 21-feb-2024
Page view(s)
257
checked on 23-abr-2024
Download(s)
113
checked on 23-abr-2024
Google ScholarTM
Check
Altmetric
Altmetric
NOTA: Los ítems de Digital.CSIC están protegidos por copyright, con todos los derechos reservados, a menos que se indique lo contrario.