Relation between topology and stability of bent titanocenes

Detalhes bibliográficos
Autor(a) principal: Santos, Hugo Felix Lima dos
Data de Publicação: 2013
Outros Autores: Pontes, Daniel de Lima, Firme, Caio Lima
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/jspui/handle/123456789/29215
Resumo: Bent metallocenes are a class of organometallic compounds that are widely used as catalysts in olefin polymerization procedures. We found a linear relation between the relative stability of bent titanocenes and the average delocalization index (DI) for Ti–C (from the cyclopentadienyl ring) atomic pairs within the evaluated compounds. As a consequence, the stability of the bent titanocenes can be estimated from their topologies. However, secondary interactions between the ligands of some of the bent titanocenes reduce the coefficient of determination for the average DI–stability relation.
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spelling Santos, Hugo Felix Lima dosPontes, Daniel de LimaFirme, Caio Lima2020-06-10T03:53:06Z2020-06-10T03:53:06Z2013-04-05SANTOS, Hugo Felix Lima dos; PONTES, Daniel de Lima; FIRME, Caio Lima. Relation between topology and stability of bent titanocenes. Journal Of Molecular Modeling, [s. l.], v. 19, n. 8, p. 2955-2964, 2013. ISSN 0948-5023 versão online. DOI https://doi.org/10.1007/s00894-013-1817-9. Disponível em: https://link.springer.com/article/10.1007%2Fs00894-013-1817-9. Acesso em: 09 jun. 2020.1610-2940 (print), 0948-5023 (online)https://repositorio.ufrn.br/jspui/handle/123456789/2921510.1007/s00894-013-1817-9SpringerAttribution 3.0 Brazilhttp://creativecommons.org/licenses/by/3.0/br/info:eu-repo/semantics/openAccessQTAIMDFTBent titanoceneStabilityDelocalization indexRelation between topology and stability of bent titanocenesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleBent metallocenes are a class of organometallic compounds that are widely used as catalysts in olefin polymerization procedures. We found a linear relation between the relative stability of bent titanocenes and the average delocalization index (DI) for Ti–C (from the cyclopentadienyl ring) atomic pairs within the evaluated compounds. As a consequence, the stability of the bent titanocenes can be estimated from their topologies. However, secondary interactions between the ligands of some of the bent titanocenes reduce the coefficient of determination for the average DI–stability relation.engreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNLICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/29215/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53ORIGINALRelationTopologyStabilityBentTitanocenes_Firme_2013.pdfRelationTopologyStabilityBentTitanocenes_Firme_2013.pdfapplication/pdf741630https://repositorio.ufrn.br/bitstream/123456789/29215/1/RelationTopologyStabilityBentTitanocenes_Firme_2013.pdf42568535a9df03e5466bdc55a8d3dd42MD51CC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/29215/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52TEXTRelationTopologyStabilityBentTitanocenes_Firme_2013.pdf.txtRelationTopologyStabilityBentTitanocenes_Firme_2013.pdf.txtExtracted texttext/plain40186https://repositorio.ufrn.br/bitstream/123456789/29215/4/RelationTopologyStabilityBentTitanocenes_Firme_2013.pdf.txt8430e22e84047e0208fa8d1ce7339319MD54THUMBNAILRelationTopologyStabilityBentTitanocenes_Firme_2013.pdf.jpgRelationTopologyStabilityBentTitanocenes_Firme_2013.pdf.jpgGenerated Thumbnailimage/jpeg1677https://repositorio.ufrn.br/bitstream/123456789/29215/5/RelationTopologyStabilityBentTitanocenes_Firme_2013.pdf.jpg0799e4891b0a1e0320e8f33770850febMD55123456789/292152021-02-15 16:28:46.541oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2021-02-15T19:28:46Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv Relation between topology and stability of bent titanocenes
title Relation between topology and stability of bent titanocenes
spellingShingle Relation between topology and stability of bent titanocenes
Santos, Hugo Felix Lima dos
QTAIM
DFT
Bent titanocene
Stability
Delocalization index
title_short Relation between topology and stability of bent titanocenes
title_full Relation between topology and stability of bent titanocenes
title_fullStr Relation between topology and stability of bent titanocenes
title_full_unstemmed Relation between topology and stability of bent titanocenes
title_sort Relation between topology and stability of bent titanocenes
author Santos, Hugo Felix Lima dos
author_facet Santos, Hugo Felix Lima dos
Pontes, Daniel de Lima
Firme, Caio Lima
author_role author
author2 Pontes, Daniel de Lima
Firme, Caio Lima
author2_role author
author
dc.contributor.author.fl_str_mv Santos, Hugo Felix Lima dos
Pontes, Daniel de Lima
Firme, Caio Lima
dc.subject.por.fl_str_mv QTAIM
DFT
Bent titanocene
Stability
Delocalization index
topic QTAIM
DFT
Bent titanocene
Stability
Delocalization index
description Bent metallocenes are a class of organometallic compounds that are widely used as catalysts in olefin polymerization procedures. We found a linear relation between the relative stability of bent titanocenes and the average delocalization index (DI) for Ti–C (from the cyclopentadienyl ring) atomic pairs within the evaluated compounds. As a consequence, the stability of the bent titanocenes can be estimated from their topologies. However, secondary interactions between the ligands of some of the bent titanocenes reduce the coefficient of determination for the average DI–stability relation.
publishDate 2013
dc.date.issued.fl_str_mv 2013-04-05
dc.date.accessioned.fl_str_mv 2020-06-10T03:53:06Z
dc.date.available.fl_str_mv 2020-06-10T03:53:06Z
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 SANTOS, Hugo Felix Lima dos; PONTES, Daniel de Lima; FIRME, Caio Lima. Relation between topology and stability of bent titanocenes. Journal Of Molecular Modeling, [s. l.], v. 19, n. 8, p. 2955-2964, 2013. ISSN 0948-5023 versão online. DOI https://doi.org/10.1007/s00894-013-1817-9. Disponível em: https://link.springer.com/article/10.1007%2Fs00894-013-1817-9. Acesso em: 09 jun. 2020.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/jspui/handle/123456789/29215
dc.identifier.issn.none.fl_str_mv 1610-2940 (print), 0948-5023 (online)
dc.identifier.doi.none.fl_str_mv 10.1007/s00894-013-1817-9
identifier_str_mv SANTOS, Hugo Felix Lima dos; PONTES, Daniel de Lima; FIRME, Caio Lima. Relation between topology and stability of bent titanocenes. Journal Of Molecular Modeling, [s. l.], v. 19, n. 8, p. 2955-2964, 2013. ISSN 0948-5023 versão online. DOI https://doi.org/10.1007/s00894-013-1817-9. Disponível em: https://link.springer.com/article/10.1007%2Fs00894-013-1817-9. Acesso em: 09 jun. 2020.
1610-2940 (print), 0948-5023 (online)
10.1007/s00894-013-1817-9
url https://repositorio.ufrn.br/jspui/handle/123456789/29215
dc.language.iso.fl_str_mv eng
language eng
dc.rights.driver.fl_str_mv Attribution 3.0 Brazil
http://creativecommons.org/licenses/by/3.0/br/
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Attribution 3.0 Brazil
http://creativecommons.org/licenses/by/3.0/br/
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFRN
instname:Universidade Federal do Rio Grande do Norte (UFRN)
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reponame_str Repositório Institucional da UFRN
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