Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
dc.contributor.author
dc.date.accessioned
2015-10-28T11:31:52Z
dc.date.available
2015-10-28T11:31:52Z
dc.date.issued
2011
dc.identifier.issn
1463-9076
dc.identifier.uri
dc.description.abstract
Aromaticity is a property usually linked to the ground state of stable molecules. Although it is well-known that certain excited states are unquestionably aromatic, the aromaticity of excited states remains rather unexplored. To move one step forward in the comprehension of aromaticity in excited states, in this work we analyze the electron delocalization and aromaticity of a series of low-lying excited states of cyclobutadiene, benzene, and cyclooctatetraene with different multiplicities at the CASSCF level by means of electron delocalization measures. While our results are in agreement with Baird's rule for the aromaticity of the lowest-lying triplet excited state in annulenes having 4nπ-electrons, they do not support Soncini and Fowler's generalization of Baird's rule pointing out that the lowest-lying quintet state of benzene and septet state of cyclooctatetraene are not aromatic
dc.description.sponsorship
The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, projects number CTQ2008-03077/BQU and CTQ2011-23156/BQU), and the DIUE of the Generalitat de Catalunya (project number 2009SGR637). Excellent service by the Centre de Serveis Cientifics i Academics de Catalunya (CESCA) is gratefully acknowledged. Support for the research of M. Sola was received through the ICREA Academia 2009 prize for excellence in research funded by the DIUE of the Generalitat de Catalunya
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry (RSC)
dc.relation
info:eu-repo/grantAgreement/MICINN//CTQ2008-03077/ES/CLUSTERES METALICOS Y SEMIMETALICOS. ESTUDIOS DE AROMATICIDAD Y REACTIVIDAD/
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156/ES/AVANCES EN CATALISIS Y AROMATICIDAD/
AGAUR/2009-2014/2009 SGR-637
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.1039/c1cp22239b
dc.relation.ispartof
© Physical Chemistry Chemical Physics, 2011, vol. 13, núm. 46, p. 20690-20703
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.title
Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
dc.identifier.idgrec
015424
dc.contributor.funder
dc.relation.ProjectAcronym
dc.identifier.eissn
1463-9084