The role of the long-range exchange corrections in the description of electron delocalization in aromatic species

In this article, we address the role of the long-range exchange corrections in description of the cyclic delocalization of electrons in aromatic systems at the density functional theory level. A test set of diversified monocyclic and polycyclic aromatics is used in benchmark calculations involving v...

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Autores: Szczepanik, Dariusz W., Solà i Puig, Miquel, Andrzejak, Marcin, Pawełek, Barbara, Dominikowska, Justyna, Kukułka, Mercedes, Dyduch, Karol, Krygowski, Tadeusz M., Szatylowicz, Halina
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2017
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:10256/14344
Acceso en línea:http://hdl.handle.net/10256/14344
Access Level:acceso abierto
Palabra clave:Aromaticitat (Química)
Aromaticity (Chemistry)
Funcional de densitat, Teoria del
Density functionals
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spelling The role of the long-range exchange corrections in the description of electron delocalization in aromatic speciesSzczepanik, Dariusz W.Solà i Puig, MiquelAndrzejak, MarcinPawełek, BarbaraDominikowska, JustynaKukułka, MercedesDyduch, KarolKrygowski, Tadeusz M.Szatylowicz, HalinaAromaticitat (Química)Aromaticity (Chemistry)Funcional de densitat, Teoria delDensity functionalsIn this article, we address the role of the long-range exchange corrections in description of the cyclic delocalization of electrons in aromatic systems at the density functional theory level. A test set of diversified monocyclic and polycyclic aromatics is used in benchmark calculations involving various exchange-correlation functionals. A special emphasis is given to the problem of local aromaticity in acenes, which has been a subject of long-standing debate in the literature. The presented results indicate that the noncorrected exchange-correlation functionals significantly overestimate cyclic delocalization of electrons in heteroaromatics and aromatic systems with fused rings, which in the case of acenes leads to conflicting local aromaticity predictions from different criteriaThe research was supported in part by the Foundation for Polish Science (FNP START 2015, stipend 103.2015, DS), National Science Centre, Poland (NCN SONATA, grant 2015/17/D/ST4/ 00558, DS) as well as the PL-Grid Infrastructure of the Academic Computer Centre CYFRONET, with the calculations performed on cluster platforms Zeus and Prometheus. MS thanks for the support of the Ministerio de Economía y Competitividad of Spain (Project CTQ2014-54306-P), Generalitat de Catalunya (project number 2014SGR931, Xarxa de Referència en Química Teòrica i Computacional, and ICREA Academia prize), and European Fund for Regional Development (FEDER grant UNGI10-4E-801)WileyMinisterio de Economía y Competitividad (Espanya)info2017info:eu-repo/semantics/articleinfo:eu-repo/semantics/acceptedVersionapplication/pdfhttp://hdl.handle.net/10256/14344http://hdl.handle.net/10256/14344© Journal of Computational Chemistry, 2017, vol. 38, núm. 18, p. 1640-1654Articles 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/10.1002/jcc.24805info:eu-repo/semantics/altIdentifier/issn/0192-8651info:eu-repo/semantics/altIdentifier/eissn/1096-987Xinfo:eu-repo/grantAgreement/MINECO//CTQ2014-54306-PTots els drets reservatsinfo:eu-repo/semantics/openAccessoai:recercat.cat:10256/143442026-05-29T05:05:01Z
dc.title.none.fl_str_mv The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
title The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
spellingShingle The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
Szczepanik, Dariusz W.
Aromaticitat (Química)
Aromaticity (Chemistry)
Funcional de densitat, Teoria del
Density functionals
title_short The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
title_full The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
title_fullStr The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
title_full_unstemmed The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
title_sort The role of the long-range exchange corrections in the description of electron delocalization in aromatic species
dc.creator.none.fl_str_mv Szczepanik, Dariusz W.
Solà i Puig, Miquel
Andrzejak, Marcin
Pawełek, Barbara
Dominikowska, Justyna
Kukułka, Mercedes
Dyduch, Karol
Krygowski, Tadeusz M.
Szatylowicz, Halina
author Szczepanik, Dariusz W.
author_facet Szczepanik, Dariusz W.
Solà i Puig, Miquel
Andrzejak, Marcin
Pawełek, Barbara
Dominikowska, Justyna
Kukułka, Mercedes
Dyduch, Karol
Krygowski, Tadeusz M.
Szatylowicz, Halina
author_role author
author2 Solà i Puig, Miquel
Andrzejak, Marcin
Pawełek, Barbara
Dominikowska, Justyna
Kukułka, Mercedes
Dyduch, Karol
Krygowski, Tadeusz M.
Szatylowicz, Halina
author2_role author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Economía y Competitividad (Espanya)
dc.subject.none.fl_str_mv Aromaticitat (Química)
Aromaticity (Chemistry)
Funcional de densitat, Teoria del
Density functionals
topic Aromaticitat (Química)
Aromaticity (Chemistry)
Funcional de densitat, Teoria del
Density functionals
description In this article, we address the role of the long-range exchange corrections in description of the cyclic delocalization of electrons in aromatic systems at the density functional theory level. A test set of diversified monocyclic and polycyclic aromatics is used in benchmark calculations involving various exchange-correlation functionals. A special emphasis is given to the problem of local aromaticity in acenes, which has been a subject of long-standing debate in the literature. The presented results indicate that the noncorrected exchange-correlation functionals significantly overestimate cyclic delocalization of electrons in heteroaromatics and aromatic systems with fused rings, which in the case of acenes leads to conflicting local aromaticity predictions from different criteria
publishDate 2017
dc.date.none.fl_str_mv 2017
info
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10256/14344
http://hdl.handle.net/10256/14344
url http://hdl.handle.net/10256/14344
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/jcc.24805
info:eu-repo/semantics/altIdentifier/issn/0192-8651
info:eu-repo/semantics/altIdentifier/eissn/1096-987X
info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P
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 application/pdf
dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
dc.source.none.fl_str_mv © Journal of Computational Chemistry, 2017, vol. 38, núm. 18, p. 1640-1654
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 15,811543

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