Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule

4N Baird's rule represented the extension of Hückel's 4N + 2 rule to triplet state systems. In this work we extend the 2(N + 1)2 Hirsch rule for spherical aromatic species to open-shell spherical compounds and we provide evidence that those spherical species having a same-spin half-filled...

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Detalles Bibliográficos
Autores: Poater i Teixidor, Jordi, 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:10256/11422
Acceso en línea:http://hdl.handle.net/10256/11422
Access Level:acceso embargado
Palabra clave:Aromaticitat (Química)
Aromaticity (Chemistry)
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spelling Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rulePoater i Teixidor, JordiSolà i Puig, MiquelAromaticitat (Química)Aromaticity (Chemistry)4N Baird's rule represented the extension of Hückel's 4N + 2 rule to triplet state systems. In this work we extend the 2(N + 1)2 Hirsch rule for spherical aromatic species to open-shell spherical compounds and we provide evidence that those spherical species having a same-spin half-filled last energy level with the rest of the levels being fully-filled, i.e., those having 2N2 + 2N + 1 electrons and S = N +1/2 , are aromaticWe thank the Spanish MICINN (CTQ2008-03077/BQU, CTQ2008-06532/BQU, CTQ2011-23156, Ramon y Cajal contract), the Catalan DIUE (2009SGR637, 2009SGR528, ICREA Academia 2009 prize), CESCA and BSCRoyal Society of Chemistry (RSC)Ministerio de Ciencia e Innovación (Espanya)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/10256/11422http://hdl.handle.net/10256/11422© Chemical Communications, 2011, vol. 47, núm. 42, p. 11647-11649Articles 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/c1cc14958jinfo:eu-repo/semantics/altIdentifier/issn/1359-7345info:eu-repo/semantics/altIdentifier/eissn/1364-548Xinfo:eu-repo/grantAgreement/MICINN//CTQ2008-03077info:eu-repo/grantAgreement/MICINN//CTQ2008-06532info:eu-repo/grantAgreement/MICINN//CTQ2011-23156AGAUR/2009-2014/2009 SGR-637AGAUR/2009-2014/2009 SGR-528Tots els drets reservatsinfo:eu-repo/semantics/embargoedAccessoai:recercat.cat:10256/114222026-05-29T05:05:01Z
dc.title.none.fl_str_mv Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule
title Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule
spellingShingle Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule
Poater i Teixidor, Jordi
Aromaticitat (Química)
Aromaticity (Chemistry)
title_short Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule
title_full Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule
title_fullStr Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule
title_full_unstemmed Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule
title_sort Open-shell spherical aromaticity: The 2N2 + 2N + 1 (with S = N + 1/2) rule
dc.creator.none.fl_str_mv Poater i Teixidor, Jordi
Solà i Puig, Miquel
author Poater i Teixidor, Jordi
author_facet Poater i Teixidor, Jordi
Solà i Puig, Miquel
author_role author
author2 Solà i Puig, Miquel
author2_role author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (Espanya)
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)
topic Aromaticitat (Química)
Aromaticity (Chemistry)
description 4N Baird's rule represented the extension of Hückel's 4N + 2 rule to triplet state systems. In this work we extend the 2(N + 1)2 Hirsch rule for spherical aromatic species to open-shell spherical compounds and we provide evidence that those spherical species having a same-spin half-filled last energy level with the rest of the levels being fully-filled, i.e., those having 2N2 + 2N + 1 electrons and S = N +1/2 , are 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/10256/11422
http://hdl.handle.net/10256/11422
url http://hdl.handle.net/10256/11422
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/c1cc14958j
info:eu-repo/semantics/altIdentifier/issn/1359-7345
info:eu-repo/semantics/altIdentifier/eissn/1364-548X
info:eu-repo/grantAgreement/MICINN//CTQ2008-03077
info:eu-repo/grantAgreement/MICINN//CTQ2008-06532
info:eu-repo/grantAgreement/MICINN//CTQ2011-23156
AGAUR/2009-2014/2009 SGR-637
AGAUR/2009-2014/2009 SGR-528
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 © Chemical Communications, 2011, vol. 47, núm. 42, p. 11647-11649
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 15.812429

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