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

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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


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