Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

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 st...

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Autores: Feixas Geronès, Ferran, Vandenbussche, Jelle, Bultinck, Patrick, Matito i Gras, Eduard, Solà i Puig, Miquel
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2011
País:España
Institución:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Repositorio:Recercat. Dipósit de la Recerca de Catalunya
OAI Identifier:oai:recercat.cat:10256/11403
Acceso en línea:http://hdl.handle.net/10256/11403
Access Level:acceso embargado
Palabra clave:Aromaticitat (Química)
Aromaticity (Chemistry)
Compostos orgànics
Organic compounds
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spelling Electron delocalization and aromaticity in low-lying excited states of archetypal organic compoundsFeixas Geronès, FerranVandenbussche, JelleBultinck, PatrickMatito i Gras, EduardSolà i Puig, MiquelAromaticitat (Química)Aromaticity (Chemistry)Compostos orgànicsOrganic compoundsAromaticity 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 aromaticThe 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 CatalunyaRoyal Society of Chemistry (RSC)Ministerio de Educación y Ciencia (Espanya)Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recercainfoinfo2011info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://hdl.handle.net/10256/11403http://hdl.handle.net/10256/11403© Physical Chemistry Chemical Physics, 2011, vol. 13, núm. 46, p. 20690-20703Articles publicats (D-Q)reponame:Recercat. Dipósit de la Recerca de Catalunyainstname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)Inglésinfo:eu-repo/semantics/altIdentifier/doi/10.1039/c1cp22239binfo:eu-repo/semantics/altIdentifier/issn/1463-9076info:eu-repo/semantics/altIdentifier/eissn/1463-9084info:eu-repo/grantAgreement/MICINN//CTQ2008-03077info:eu-repo/grantAgreement/MICINN//CTQ2011-23156AGAUR/2009-2014/2009 SGR-637Tots els drets reservatsinfo:eu-repo/semantics/embargoedAccessoai:recercat.cat:10256/114032026-05-29T05:05:01Z
dc.title.none.fl_str_mv Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
title Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
spellingShingle Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
Feixas Geronès, Ferran
Aromaticitat (Química)
Aromaticity (Chemistry)
Compostos orgànics
Organic compounds
title_short Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
title_full Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
title_fullStr Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
title_full_unstemmed Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
title_sort Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds
dc.creator.none.fl_str_mv Feixas Geronès, Ferran
Vandenbussche, Jelle
Bultinck, Patrick
Matito i Gras, Eduard
Solà i Puig, Miquel
author Feixas Geronès, Ferran
author_facet Feixas Geronès, Ferran
Vandenbussche, Jelle
Bultinck, Patrick
Matito i Gras, Eduard
Solà i Puig, Miquel
author_role author
author2 Vandenbussche, Jelle
Bultinck, Patrick
Matito i Gras, Eduard
Solà i Puig, Miquel
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Educación y Ciencia (Espanya)
Generalitat de Catalunya. Agència de Gestió d'Ajuts Universitaris i de Recerca
dc.subject.none.fl_str_mv Aromaticitat (Química)
Aromaticity (Chemistry)
Compostos orgànics
Organic compounds
topic Aromaticitat (Química)
Aromaticity (Chemistry)
Compostos orgànics
Organic compounds
description 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
publishDate 2011
dc.date.none.fl_str_mv 2011
info
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/11403
http://hdl.handle.net/10256/11403
url http://hdl.handle.net/10256/11403
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/c1cp22239b
info:eu-repo/semantics/altIdentifier/issn/1463-9076
info:eu-repo/semantics/altIdentifier/eissn/1463-9084
info:eu-repo/grantAgreement/MICINN//CTQ2008-03077
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156
AGAUR/2009-2014/2009 SGR-637
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/embargoedAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv embargoedAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
publisher.none.fl_str_mv Royal Society of Chemistry (RSC)
dc.source.none.fl_str_mv © Physical Chemistry Chemical Physics, 2011, vol. 13, núm. 46, p. 20690-20703
Articles publicats (D-Q)
reponame:Recercat. Dipósit de la Recerca de Catalunya
instname:Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
instname_str Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
reponame_str Recercat. Dipósit de la Recerca de Catalunya
collection Recercat. Dipósit de la Recerca de Catalunya
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15.81155

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