DUGiDocsExploring the validity of the Glidewell-Lloyd extension of Clar's π-sextet rule: assessment from polycyclic conjugated hydrocarbons
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dc.date.accessioned
2016-09-08T10:23:19Z
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2017-08-04T03:00:05Z
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2016-08-04
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1432-881X
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dc.description.abstract
The Clar pi-sextet rule was formulated as a tool to qualitatively assign the local aromatic character of six-membered rings in benzenoid species. This simple rule has been widely validated both experimentally and theoretically. In 1984, Glidewell and Lloyd reported an extension of this rule to polycyclic conjugated hydrocarbons having rings with any even number of carbon atoms in their structure. In this work, we assess the validity of the Glidewell-Lloyd extension in 69 polycyclic conjugated hydrocarbons composed of different combinations of four-, six-, and eight-membered rings. Our results support the validity of this extension with some exceptions that are discussed. Finally, a minor modification to the rule is proposed
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This work has been supported by the Ministerio de Economía y Competitividad (MINECO) of Spain (Project CTQ2014-54306-P) and the Generalitat de Catalunya (project 2014SGR931, Xarxa de Referència en Química Teòrica i Computacional, ICREA Academia 2014 prize for M.S., and grant No.
2014FI_B 00429 to O.E.B.). The EU under the FEDER grant UNGI10-4E-801 (European Fund for Regional Development) has also funded this research
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application/pdf
dc.language.iso
eng
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Springer Verlag
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info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
AGAUR/2014-2016/2014 SGR-931
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Versió postprint del document publicat a: http://dx.doi.org/10.1007/s00214-016-1970-1
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© Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2015, vol. 135, núm. 8, art.205
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Articles publicats (D-Q)
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Tots els drets reservats
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El Bakouri, Ouissam Poater i Teixidor, Jordi Feixas Geronès, Ferran Solà i Puig, Miquel 2015 Exploring the validity of the Glidewell-Lloyd extension of Clar's π-sextet rule: assessment from polycyclic conjugated hydrocarbons Theoretical Chemistry Accounts: Theory, Computation, and Modeling 135 8 art.205
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dc.title
Exploring the validity of the Glidewell-Lloyd extension of Clar's π-sextet rule: assessment from polycyclic conjugated hydrocarbons
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info:eu-repo/semantics/article
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info:eu-repo/semantics/openAccess
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info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
025507
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dc.identifier.eissn
1432-2234