Unveiling NO2···C=C π-hole interactions: A combined computational and crystallographic study

Frantera Beccaria, Antonio; Bauza Riera, Antonio

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dc.contributor.author	Frantera Beccaria, Antonio
dc.contributor.author	Bauza Riera, Antonio
dc.date.accessioned	2018-09-20T12:19:10Z
dc.identifier.uri	http://hdl.handle.net/11201/147568
dc.description.abstract	[eng] tA series of -hole complexes involving the NO2group and several isolated systems have been evalu-ated at the BP86-D3/def2-TZVP level of theory. We have used ethene, ethyne and but-2-yne as electrondonor moieties and nitrobenzene and 1,2,3,4,5-pentafluoro-6-nitrobenzene as electron acceptors. TheSAPT and NBO analyses show that the dispersion term is the major contributor to the binding while (C C) → *(C N) donor-acceptor interactions also contribute to the overall stabilization. Finally sev-eral experimental examples were retrieved from the CSD highlighting the importance of this interaction
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2015.06.005
dc.relation.ispartof	Chemical Physics Letters, 2015, vol. 633, p. 282-286
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	Unveiling NO2···C=C π-hole interactions: A combined computational and crystallographic study
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2018-09-20T12:19:10Z
dc.date.embargoEndDate	info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo	2075-01-01
dc.rights.accessRights	info:eu-repo/semantics/embargoedAccess
dc.identifier.doi	https://doi.org/10.1016/j.cplett.2015.06.005