MP2 Study of Synergistic Effects Between X-H/pi (X=C,N,O) and pi-pi Interactions

Quiñonero, D.; Frontera, A.; Escudero, D.; Ballester, P.; Costa, A.; Deyà, P.M.

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dc.contributor.author	Quiñonero, D.
dc.contributor.author	Frontera, A.
dc.contributor.author	Escudero, D.
dc.contributor.author	Ballester, P.
dc.contributor.author	Costa, A.
dc.contributor.author	Deyà, P.M.
dc.date.accessioned	2020-04-29T08:31:09Z
dc.identifier.uri	http://hdl.handle.net/11201/152174
dc.description.abstract	[eng] We report the synthesis and X‐ray characterization of an N,N′‐tetramethylenebis(2‐aminopyrimidinium) tetrafluoroborate salt that exhibits anion-π interactions that are responsible for the crystal packing. The anion forms a sandwich complex with two pyrimidine rings. When the anion is nitrate, the crystal packing is governed by anion-π interactions and hydrogen bonds, and the sandwich complex is not formed. Finally, a theoretical study of the anion-π interactions in charged pyrimidine rings is in good agreement with the experimental findings. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007).
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1007/s00214-008-0416-9
dc.relation.ispartof	Theoretical Chemistry Accounts, 2008, vol. 120, num. 4-6, p. 385-393
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	MP2 Study of Synergistic Effects Between X-H/pi (X=C,N,O) and pi-pi Interactions
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2020-04-29T08:31:09Z
dc.date.embargoEndDate	info:eu-repo/date/embargoEnd/2026-12-31
dc.embargo	2026-12-31
dc.rights.accessRights	info:eu-repo/semantics/embargoedAccess
dc.identifier.doi	https://doi.org/10.1007/s00214-008-0416-9