Topological study of bis (cyclopentadienyl) titanium and bent titanocenes

Detalhes bibliográficos
Autor(a) principal: Firme, Caio Lima
Data de Publicação: 2010
Outros Autores: Pontes, Daniel de Lima, Antunes, Octávio Augusto Ceva
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Institucional da UFRN
Texto Completo: https://repositorio.ufrn.br/jspui/handle/123456789/29211
Resumo: The electronic nature of ferrocene, titanocene and some bent titanocenes was analyzed by QTAIM. PBE1PBE-optimised geometrical data agreed well with X-ray diffraction data, this method being chosen to extract and analyze the wave functions of all studied metallocenes within the QTAIM framework. Within the studied metallocenes, the number of bond paths can be used as an indicative of their stability. The Ind2Ti(CH3)2 has less Ti–C bond paths than the Cp2Ti(CH3)2 as well as the Cp2Ti has less C–Mt bond paths than Cp2Fe. These results concords with the smaller stabilities of Ind2Ti(CH3)2 and Cp2Ti relative to their counterparts.
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spelling Firme, Caio LimaPontes, Daniel de LimaAntunes, Octávio Augusto Ceva2020-06-10T03:24:04Z2020-06-10T03:24:04Z2010-10-29FIRME, Caio Lima; PONTES, Daniel de Lima; ANTUNES, Octávio Augusto Ceva. Topological study of bis (cyclopentadienyl) titanium and bent titanocenes. Chemical Physics Letters, [s. l.], v. 499, n. 4-6, p. 193-198, 29 out. 2010. ISSN 0009-2614. DOI https://doi.org/10.1016/j.cplett.2010.09.038. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0009261410012674#!. Acesso em: 19 maio 2020.0009-2614https://repositorio.ufrn.br/jspui/handle/123456789/2921110.1016/j.cplett.2010.09.038ElsevierTopological studyTitaniumTitanocenesTopological study of bis (cyclopentadienyl) titanium and bent titanocenesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleThe electronic nature of ferrocene, titanocene and some bent titanocenes was analyzed by QTAIM. PBE1PBE-optimised geometrical data agreed well with X-ray diffraction data, this method being chosen to extract and analyze the wave functions of all studied metallocenes within the QTAIM framework. Within the studied metallocenes, the number of bond paths can be used as an indicative of their stability. The Ind2Ti(CH3)2 has less Ti–C bond paths than the Cp2Ti(CH3)2 as well as the Cp2Ti has less C–Mt bond paths than Cp2Fe. These results concords with the smaller stabilities of Ind2Ti(CH3)2 and Cp2Ti relative to their counterparts.engreponame:Repositório Institucional da UFRNinstname:Universidade Federal do Rio Grande do Norte (UFRN)instacron:UFRNinfo:eu-repo/semantics/openAccessCC-LICENSElicense_rdflicense_rdfapplication/rdf+xml; charset=utf-8914https://repositorio.ufrn.br/bitstream/123456789/29211/2/license_rdf4d2950bda3d176f570a9f8b328dfbbefMD52LICENSElicense.txtlicense.txttext/plain; charset=utf-81484https://repositorio.ufrn.br/bitstream/123456789/29211/3/license.txte9597aa2854d128fd968be5edc8a28d9MD53TEXTTopologicalStudyBisCyclopentadienylTitanium_Firme_2010.pdf.txtTopologicalStudyBisCyclopentadienylTitanium_Firme_2010.pdf.txtExtracted texttext/plain30720https://repositorio.ufrn.br/bitstream/123456789/29211/4/TopologicalStudyBisCyclopentadienylTitanium_Firme_2010.pdf.txt04854d66258d7eb53754cf0d585a798dMD54THUMBNAILTopologicalStudyBisCyclopentadienylTitanium_Firme_2010.pdf.jpgTopologicalStudyBisCyclopentadienylTitanium_Firme_2010.pdf.jpgGenerated Thumbnailimage/jpeg1736https://repositorio.ufrn.br/bitstream/123456789/29211/5/TopologicalStudyBisCyclopentadienylTitanium_Firme_2010.pdf.jpge0a2dae65f7a58601747ad871f65c9a2MD55123456789/292112023-02-01 17:25:01.37oai:https://repositorio.ufrn.br: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Repositório de PublicaçõesPUBhttp://repositorio.ufrn.br/oai/opendoar:2023-02-01T20:25:01Repositório Institucional da UFRN - Universidade Federal do Rio Grande do Norte (UFRN)false
dc.title.pt_BR.fl_str_mv Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
title Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
spellingShingle Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
Firme, Caio Lima
Topological study
Titanium
Titanocenes
title_short Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
title_full Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
title_fullStr Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
title_full_unstemmed Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
title_sort Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
author Firme, Caio Lima
author_facet Firme, Caio Lima
Pontes, Daniel de Lima
Antunes, Octávio Augusto Ceva
author_role author
author2 Pontes, Daniel de Lima
Antunes, Octávio Augusto Ceva
author2_role author
author
dc.contributor.author.fl_str_mv Firme, Caio Lima
Pontes, Daniel de Lima
Antunes, Octávio Augusto Ceva
dc.subject.por.fl_str_mv Topological study
Titanium
Titanocenes
topic Topological study
Titanium
Titanocenes
description The electronic nature of ferrocene, titanocene and some bent titanocenes was analyzed by QTAIM. PBE1PBE-optimised geometrical data agreed well with X-ray diffraction data, this method being chosen to extract and analyze the wave functions of all studied metallocenes within the QTAIM framework. Within the studied metallocenes, the number of bond paths can be used as an indicative of their stability. The Ind2Ti(CH3)2 has less Ti–C bond paths than the Cp2Ti(CH3)2 as well as the Cp2Ti has less C–Mt bond paths than Cp2Fe. These results concords with the smaller stabilities of Ind2Ti(CH3)2 and Cp2Ti relative to their counterparts.
publishDate 2010
dc.date.issued.fl_str_mv 2010-10-29
dc.date.accessioned.fl_str_mv 2020-06-10T03:24:04Z
dc.date.available.fl_str_mv 2020-06-10T03:24:04Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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status_str publishedVersion
dc.identifier.citation.fl_str_mv FIRME, Caio Lima; PONTES, Daniel de Lima; ANTUNES, Octávio Augusto Ceva. Topological study of bis (cyclopentadienyl) titanium and bent titanocenes. Chemical Physics Letters, [s. l.], v. 499, n. 4-6, p. 193-198, 29 out. 2010. ISSN 0009-2614. DOI https://doi.org/10.1016/j.cplett.2010.09.038. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0009261410012674#!. Acesso em: 19 maio 2020.
dc.identifier.uri.fl_str_mv https://repositorio.ufrn.br/jspui/handle/123456789/29211
dc.identifier.issn.none.fl_str_mv 0009-2614
dc.identifier.doi.none.fl_str_mv 10.1016/j.cplett.2010.09.038
identifier_str_mv FIRME, Caio Lima; PONTES, Daniel de Lima; ANTUNES, Octávio Augusto Ceva. Topological study of bis (cyclopentadienyl) titanium and bent titanocenes. Chemical Physics Letters, [s. l.], v. 499, n. 4-6, p. 193-198, 29 out. 2010. ISSN 0009-2614. DOI https://doi.org/10.1016/j.cplett.2010.09.038. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0009261410012674#!. Acesso em: 19 maio 2020.
0009-2614
10.1016/j.cplett.2010.09.038
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dc.language.iso.fl_str_mv eng
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dc.publisher.none.fl_str_mv Elsevier
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dc.source.none.fl_str_mv reponame:Repositório Institucional da UFRN
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