Quadrupole Moment versus Molecular Electrostatic Potential: strange behaviour of ethynyl-substituted benzenes

Bauzá Riera, Antonio; Quiñonero Santiago, David; Deyà Serra, Pere Maria; Frontera Beccaria, Antonio

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dc.contributor.author	Bauzá Riera, Antonio
dc.contributor.author	Quiñonero Santiago, David
dc.contributor.author	Deyà Serra, Pere Maria
dc.contributor.author	Frontera Beccaria, Antonio
dc.date.accessioned	2018-09-25T10:42:43Z
dc.identifier.uri	http://hdl.handle.net/11201/147654
dc.description.abstract	[eng] In this Letter we demonstrate that the quadrupole moment (Qzz) of aromatic compounds shows a strong correlation with the MEP value computed along the main symmetry axis perpendicular to the ring plane. The Qzz value correlates well with both the LUMO energy level and the dipoles created by the substituents. Latter result allows conciliating two different points of view regarding the source of the electrostatic contribution to the total interaction energy ion-p complexes of substituted benzenes. The ethynyl group presents a strange behavior that is analyzed in this Letter, using several tools including MEP and SAPT analysis among others.
dc.format	application/pdf
dc.relation.isformatof	Versió postprint del document publicat a: https://doi.org/10.1016/j.cplett.2013.02.064
dc.relation.ispartof	Chemical Physics Letters, 2013, vol. 567, p. 60-65
dc.subject.classification	54 - Química
dc.subject.other	54 - Chemistry. Crystallography. Mineralogy
dc.title	Quadrupole Moment versus Molecular Electrostatic Potential: strange behaviour of ethynyl-substituted benzenes
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/acceptedVersion
dc.date.updated	2018-09-25T10:42:43Z
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/10.1016/j.cplett.2013.02.064