Theoretical ab initio study of the interplay between hydrogen bonding, cation-pi and pi-pi interactions

Estarellas Martín, Carolina; Escudero, Daniel; Frontera Beccaria, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria

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dc.contributor.author	Estarellas Martín, Carolina
dc.contributor.author	Escudero, Daniel
dc.contributor.author	Frontera Beccaria, Antonio
dc.contributor.author	Quiñonero Santiago, David
dc.contributor.author	Deyà Serra, Pere Maria
dc.date.accessioned	2018-11-20T12:29:18Z
dc.identifier.uri	http://hdl.handle.net/11201/148556
dc.description.abstract	[eng] The interplay among three important noncovalent interactions involving aromatic rings is studied by means of ab initio calculations (RI-MP2/aug-cc-pVTZ//RIMP2/ aug-cc-pVDZ, and RI-MP2/CBS levels of theory). They demonstrate that synergetic effects are present in complexes where hydrogen bonding interactions, cation-p, and p-p interactions coexist. These synergetic effects have been studied using the genuine non-additivity energies and the molecular interaction potential with polarization partition scheme.
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1007/s00214-009-0517-0
dc.relation.ispartof	Theoretical Chemistry Accounts, 2009, vol. 122, p. 325-332
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	Theoretical ab initio study of the interplay between hydrogen bonding, cation-pi and pi-pi interactions
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2018-11-20T12:29:18Z
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/s00214-009-0517-0