MP2 Study of Cation-(pi)n-pi Interactions (n = 1-4).

Show simple item record Frontera Beccaria, Antonio Quinonero Santiago, David id Garau Rosselló, Carolina Costa Torres, Antonio Ballester Balaguer, Pablo José Deyà Serra, Pere Maria 2018-09-24T11:34:52Z
dc.description.abstract [eng] Ab initio calculations at the MP2(full)/6-31++G**, RI-MP2(full)/6-31++G**, and RI-MP2(full)/6-311++G- (2d,2p) levels of theory demonstrate important synergic effects between two noncovalent interactions that involve aromatic rings, that is, cation-ð and ð-ð interactions. The presence of a cation interacting with the ð cloud of an aromatic ring favors the face-to-face stacking interaction with additional aromatic rings. This effect is extended in the space up to five stacked aromatic rings.
dc.format application/pdf
dc.relation.isformatof Versió postprint del document publicat a:
dc.relation.ispartof Journal of Physical Chemistry A, 2006, vol. 110, p. 9307-9309
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title MP2 Study of Cation-(pi)n-pi Interactions (n = 1-4).
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/acceptedVersion 2018-09-24T11:34:52Z info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess

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