Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)

Our research group has recently defined two new aromaticity indexes based on the analysis of electron delocalization in aromatic species using the quantum theory of atoms-in-molecules. One of these indexes is the para-delocalization index (PDI) that measures the electronic delocalization between par...

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Autores: Güell Serra, Mireia, Matito i Gras, Eduard, Luis Luis, Josep Maria, Poater i Teixidor, Jordi, Solà i Puig, Miquel
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2006
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:10256/16572
Acceso en línea:http://hdl.handle.net/10256/16572
Access Level:acceso abierto
Palabra clave:Aromaticitat (Química)
Aromaticity (Chemistry)
Deslocalització electrònica
Electronic delocalization
Orbitals moleculars
Molecular orbitals
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spelling Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)Güell Serra, MireiaMatito i Gras, EduardLuis Luis, Josep MariaPoater i Teixidor, JordiSolà i Puig, MiquelAromaticitat (Química)Aromaticity (Chemistry)Deslocalització electrònicaElectronic delocalizationOrbitals molecularsMolecular orbitalsOur research group has recently defined two new aromaticity indexes based on the analysis of electron delocalization in aromatic species using the quantum theory of atoms-in-molecules. One of these indexes is the para-delocalization index (PDI) that measures the electronic delocalization between para-related carbon atoms in six-membered rings. In this paper, we show that this index can be partitioned into individual molecular orbital contributions. We have applied this PDI decomposition to several polycyclic aromatic hydrocarbons showing that this partitioning provides new insight into the origin of aromaticityAmerican Chemical Society (ACS)2006info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionpeer-reviewed6 p.application/pdfhttp://hdl.handle.net/10256/16572http://hdl.handle.net/10256/16572© Journal of Physical Chemistry A, 2006, vol. 110, núm. 10, p. 11569-11574Articles publicats (D-Q)Güell Serra, Mireia Matito i Gras, Eduard Luis Luis, Josep Maria Poater i Teixidor, Jordi Solà i Puig, Miquel 2006 Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI) Journal of Physical Chemistry A 110 10 11569 11574reponame: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/10.1021/jp0631329info:eu-repo/semantics/altIdentifier/issn/1089-5639info:eu-repo/semantics/altIdentifier/eissn/1520-5215Tots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/165722026-05-29T05:05:01Z
dc.title.none.fl_str_mv Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)
title Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)
spellingShingle Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)
Güell Serra, Mireia
Aromaticitat (Química)
Aromaticity (Chemistry)
Deslocalització electrònica
Electronic delocalization
Orbitals moleculars
Molecular orbitals
title_short Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)
title_full Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)
title_fullStr Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)
title_full_unstemmed Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)
title_sort Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI)
dc.creator.none.fl_str_mv Güell Serra, Mireia
Matito i Gras, Eduard
Luis Luis, Josep Maria
Poater i Teixidor, Jordi
Solà i Puig, Miquel
author Güell Serra, Mireia
author_facet Güell Serra, Mireia
Matito i Gras, Eduard
Luis Luis, Josep Maria
Poater i Teixidor, Jordi
Solà i Puig, Miquel
author_role author
author2 Matito i Gras, Eduard
Luis Luis, Josep Maria
Poater i Teixidor, Jordi
Solà i Puig, Miquel
author2_role author
author
author
author
dc.subject.none.fl_str_mv Aromaticitat (Química)
Aromaticity (Chemistry)
Deslocalització electrònica
Electronic delocalization
Orbitals moleculars
Molecular orbitals
topic Aromaticitat (Química)
Aromaticity (Chemistry)
Deslocalització electrònica
Electronic delocalization
Orbitals moleculars
Molecular orbitals
description Our research group has recently defined two new aromaticity indexes based on the analysis of electron delocalization in aromatic species using the quantum theory of atoms-in-molecules. One of these indexes is the para-delocalization index (PDI) that measures the electronic delocalization between para-related carbon atoms in six-membered rings. In this paper, we show that this index can be partitioned into individual molecular orbital contributions. We have applied this PDI decomposition to several polycyclic aromatic hydrocarbons showing that this partitioning provides new insight into the origin of aromaticity
publishDate 2006
dc.date.none.fl_str_mv 2006
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
peer-reviewed
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/16572
http://hdl.handle.net/10256/16572
url http://hdl.handle.net/10256/16572
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp0631329
info:eu-repo/semantics/altIdentifier/issn/1089-5639
info:eu-repo/semantics/altIdentifier/eissn/1520-5215
dc.rights.none.fl_str_mv Tots els drets reservats
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Tots els drets reservats
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 6 p.
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society (ACS)
publisher.none.fl_str_mv American Chemical Society (ACS)
dc.source.none.fl_str_mv © Journal of Physical Chemistry A, 2006, vol. 110, núm. 10, p. 11569-11574
Articles publicats (D-Q)
Güell Serra, Mireia Matito i Gras, Eduard Luis Luis, Josep Maria Poater i Teixidor, Jordi Solà i Puig, Miquel 2006 Analysis of electron delocalization in aromatic systems: individual molecular orbital contributions to Para-Delocalization Indexes (PDI) Journal of Physical Chemistry A 110 10 11569 11574
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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