Relation between bond order and delocalization index of QTAIM

Detalhes bibliográficos
Autor(a) principal: Firme, Caio Lima
Data de Publicação: 2009
Outros Autores: Antunes, Octávio Augusto Ceva, Esteves, Pierre Mothé
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/jspui/handle/123456789/29210
Resumo: The formal bond order is half the difference between the number of bonding and anti-bonding electrons. The relation between delocalization index (DI) from QTAIM and formal bond order is linear for CC, NN, GeGe, C–Si, C–Ge and CN bonds. The electronegativity is closely related with the correspondence between the DI and the formal bond order for the CC, NN and GeGe bonds. By using the electronegativity of C, N and Ge atoms, it was obtained a general relation between the formal bond order and the DI for CC, NN and GeGe atomic pairs.
id UFRN_fe26a311a5ee81fc3e7482c22f061bad
oai_identifier_str oai:https://repositorio.ufrn.br:123456789/29210
network_acronym_str UFRN
network_name_str Repositório Institucional da UFRN
repository_id_str
spelling Firme, Caio LimaAntunes, Octávio Augusto CevaEsteves, Pierre Mothé2020-06-10T03:19:20Z2020-06-10T03:19:20Z2009-01-22FIRME, Caio Lima; ANTUNES, Octávio Augusto Ceva; ESTEVES, Pierre Mothé. Relation between bond order and delocalization index of QTAIM. Chemical Physics Letters, [s. l.], v. 468, n. 4-6, p. 129-133, 22 jan. 2009. ISSN 0009-2614. DOI https://doi.org/10.1016/j.cplett.2008.12.004. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0009261408016291#!. Acesso em: 09 jun. 2020.0009-2614https://repositorio.ufrn.br/jspui/handle/123456789/2921010.1016/j.cplett.2008.12.004ElsevierBond orderDelocalization indexQTAIMRelation between bond order and delocalization index of QTAIMinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleThe formal bond order is half the difference between the number of bonding and anti-bonding electrons. The relation between delocalization index (DI) from QTAIM and formal bond order is linear for CC, NN, GeGe, C–Si, C–Ge and CN bonds. The electronegativity is closely related with the correspondence between the DI and the formal bond order for the CC, NN and GeGe bonds. By using the electronegativity of C, N and Ge atoms, it was obtained a general relation between the formal bond order and the DI for CC, NN and GeGe atomic pairs.engreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNinfo:eu-repo/semantics/openAccessLICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/29210/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/29210/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52TEXTRelationBondOrderDelocalizationQTAIM_Firme_2009.pdf.txtRelationBondOrderDelocalizationQTAIM_Firme_2009.pdf.txtExtracted texttext/plain23884https://repositorio.ufrn.br/bitstream/123456789/29210/4/RelationBondOrderDelocalizationQTAIM_Firme_2009.pdf.txtd8415a678b999cbc051bcd468b6404efMD54THUMBNAILRelationBondOrderDelocalizationQTAIM_Firme_2009.pdf.jpgRelationBondOrderDelocalizationQTAIM_Firme_2009.pdf.jpgGenerated Thumbnailimage/jpeg1700https://repositorio.ufrn.br/bitstream/123456789/29210/5/RelationBondOrderDelocalizationQTAIM_Firme_2009.pdf.jpg20ef5cfeb846698e0cccf732ca3ef1a5MD55123456789/292102023-02-01 17:24:30.221oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2023-02-01T20:24:30Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv Relation between bond order and delocalization index of QTAIM
title Relation between bond order and delocalization index of QTAIM
spellingShingle Relation between bond order and delocalization index of QTAIM
Firme, Caio Lima
Bond order
Delocalization index
QTAIM
title_short Relation between bond order and delocalization index of QTAIM
title_full Relation between bond order and delocalization index of QTAIM
title_fullStr Relation between bond order and delocalization index of QTAIM
title_full_unstemmed Relation between bond order and delocalization index of QTAIM
title_sort Relation between bond order and delocalization index of QTAIM
author Firme, Caio Lima
author_facet Firme, Caio Lima
Antunes, Octávio Augusto Ceva
Esteves, Pierre Mothé
author_role author
author2 Antunes, Octávio Augusto Ceva
Esteves, Pierre Mothé
author2_role author
author
dc.contributor.author.fl_str_mv Firme, Caio Lima
Antunes, Octávio Augusto Ceva
Esteves, Pierre Mothé
dc.subject.por.fl_str_mv Bond order
Delocalization index
QTAIM
topic Bond order
Delocalization index
QTAIM
description The formal bond order is half the difference between the number of bonding and anti-bonding electrons. The relation between delocalization index (DI) from QTAIM and formal bond order is linear for CC, NN, GeGe, C–Si, C–Ge and CN bonds. The electronegativity is closely related with the correspondence between the DI and the formal bond order for the CC, NN and GeGe bonds. By using the electronegativity of C, N and Ge atoms, it was obtained a general relation between the formal bond order and the DI for CC, NN and GeGe atomic pairs.
publishDate 2009
dc.date.issued.fl_str_mv 2009-01-22
dc.date.accessioned.fl_str_mv 2020-06-10T03:19:20Z
dc.date.available.fl_str_mv 2020-06-10T03:19:20Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.citation.fl_str_mv FIRME, Caio Lima; ANTUNES, Octávio Augusto Ceva; ESTEVES, Pierre Mothé. Relation between bond order and delocalization index of QTAIM. Chemical Physics Letters, [s. l.], v. 468, n. 4-6, p. 129-133, 22 jan. 2009. ISSN 0009-2614. DOI https://doi.org/10.1016/j.cplett.2008.12.004. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0009261408016291#!. Acesso em: 09 jun. 2020.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/jspui/handle/123456789/29210
dc.identifier.issn.none.fl_str_mv 0009-2614
dc.identifier.doi.none.fl_str_mv 10.1016/j.cplett.2008.12.004
identifier_str_mv FIRME, Caio Lima; ANTUNES, Octávio Augusto Ceva; ESTEVES, Pierre Mothé. Relation between bond order and delocalization index of QTAIM. Chemical Physics Letters, [s. l.], v. 468, n. 4-6, p. 129-133, 22 jan. 2009. ISSN 0009-2614. DOI https://doi.org/10.1016/j.cplett.2008.12.004. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0009261408016291#!. Acesso em: 09 jun. 2020.
0009-2614
10.1016/j.cplett.2008.12.004
url https://repositorio.ufrn.br/jspui/handle/123456789/29210
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFRN
instname:Universidade Federal do Rio Grande do Norte (UFRN)
instacron:UFRN
instname_str Universidade Federal do Rio Grande do Norte (UFRN)
instacron_str UFRN
institution UFRN
reponame_str Repositório Institucional da UFRN
collection Repositório Institucional da UFRN
bitstream.url.fl_str_mv https://repositorio.ufrn.br/bitstream/123456789/29210/3/license.txt
https://repositorio.ufrn.br/bitstream/123456789/29210/2/license_rdf
https://repositorio.ufrn.br/bitstream/123456789/29210/4/RelationBondOrderDelocalizationQTAIM_Firme_2009.pdf.txt
https://repositorio.ufrn.br/bitstream/123456789/29210/5/RelationBondOrderDelocalizationQTAIM_Firme_2009.pdf.jpg
bitstream.checksum.fl_str_mv e9597aa2854d128fd968be5edc8a28d9
4d2950bda3d176f570a9f8b328dfbbef
d8415a678b999cbc051bcd468b6404ef
20ef5cfeb846698e0cccf732ca3ef1a5
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
MD5
MD5
repository.name.fl_str_mv Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)
repository.mail.fl_str_mv
_version_ 1802117782917087232

Registros relacionados