Can lone pair-pi and cation-pi interactions coexist? A theoretical study

Estarellas, Carolina; Frontera Beccaria, Antonio; Quiñonero, David; Deyà Serra, Pere Maria

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dc.contributor.author	Estarellas, Carolina
dc.contributor.author	Frontera Beccaria, Antonio
dc.contributor.author	Quiñonero, David
dc.contributor.author	Deyà Serra, Pere Maria
dc.date.accessioned	2015-09-29T13:24:18Z
dc.date.available	2015-09-29T13:24:18Z
dc.date.issued	2011
dc.identifier.citation	2391-5420
dc.identifier.uri	http://hdl.handle.net/11201/1492
dc.description.abstract	The interplay between two important noncovalent interactions involving different aromatic rings is studied by means of ab initio calculations (MP2/6-31++G**) computing the non-additivity energies. In this study we demonstrate the existence of cooperativity effects when cation and lone pair interactions coexist in the same system. These effects are studied theoretically using energetic and geometric features of the complexes. In addition we use Bader's theory of atoms-in-molecules and Molecular Interaction Potential with polarization (MIPp) partition scheme to characterize the interactions. Experimental evidence for this combination of interactions has been obtained from the Cambridge Structural Database
dc.publisher	De Gruyter Open/ Versita
dc.relation.isformatof	Reproducció del document publicat a: 10.2478/s11532-010-0127-7
dc.relation.ispartof	Open Chemistry, 2011, vol. 9, num. 1, p. 25-34
dc.rights	cc-by-nc-nd (c) Estarellas, Carolina et al., 2011
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/3.0/es
dc.title	Can lone pair-pi and cation-pi interactions coexist? A theoretical study
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/publishedVersion
dc.date.updated	2015-09-29T13:24:18Z
dc.rights.accessRights	info:eu-repo/semantics/openAccess