Tuning of the anion¿pi interaction

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dc.contributor.author Bauzá Riera, Antonio
dc.contributor.author Quiñonero Sanriago, David
dc.contributor.author Deyà Serra, Pere Maria
dc.contributor.author Frontera Beccaria, Antonio
dc.date.accessioned 2018-10-26T11:33:02Z
dc.identifier.uri http://hdl.handle.net/11201/148291
dc.description.abstract [eng] In this manuscript, we report an ab initio theoretical study (RI-MP2/aug-cc-pVDZ) that deals with the effect of having different electron acceptor molecules interacting with the aromatic moiety (s-triazine) on the anion-p interaction strength. Depending on the type and number of interacting molecules, a wide range of complexation energies can be obtained, and therefore, a tuning of the interaction strength can be adjusted. In addition, cooperativity effects between the anion-p and a variety of other noncovalent and convalent interactions are analyzed and compared. We have used Bader's theory of ''atoms-inmolecules'' to demonstrate that the electron density computed at the bond critical point that emerges upon complexation can be used not only as a measure of bond order but also as a measure of cooperativity and interplay between the noncovalent interactions that coexist in the same complex.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a: https://doi.org/10.1007/s00214-1219-6
dc.relation.ispartof Theoretical Chemistry Accounts, 2012, vol. 131, p. 1219-1231
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Tuning of the anion¿pi interaction
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion
dc.date.updated 2018-10-26T11:33:02Z
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/10.1007/s00214-1219-6

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