Relation between topology and stability of bent titanocenes
Autor(a) principal: | |
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Data de Publicação: | 2013 |
Outros Autores: | , |
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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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:123456789/29215Tk9OLUVYQ0xVU0lWRSBESVNUUklCVVRJT04gTElDRU5TRQoKCkJ5IHNpZ25pbmcgYW5kIGRlbGl2ZXJpbmcgdGhpcyBsaWNlbnNlLCBNci4gKGF1dGhvciBvciBjb3B5cmlnaHQgaG9sZGVyKToKCgphKSBHcmFudHMgdGhlIFVuaXZlcnNpZGFkZSBGZWRlcmFsIFJpbyBHcmFuZGUgZG8gTm9ydGUgdGhlIG5vbi1leGNsdXNpdmUgcmlnaHQgb2YKcmVwcm9kdWNlLCBjb252ZXJ0IChhcyBkZWZpbmVkIGJlbG93KSwgY29tbXVuaWNhdGUgYW5kIC8gb3IKZGlzdHJpYnV0ZSB0aGUgZGVsaXZlcmVkIGRvY3VtZW50IChpbmNsdWRpbmcgYWJzdHJhY3QgLyBhYnN0cmFjdCkgaW4KZGlnaXRhbCBvciBwcmludGVkIGZvcm1hdCBhbmQgaW4gYW55IG1lZGl1bS4KCmIpIERlY2xhcmVzIHRoYXQgdGhlIGRvY3VtZW50IHN1Ym1pdHRlZCBpcyBpdHMgb3JpZ2luYWwgd29yaywgYW5kIHRoYXQKeW91IGhhdmUgdGhlIHJpZ2h0IHRvIGdyYW50IHRoZSByaWdodHMgY29udGFpbmVkIGluIHRoaXMgbGljZW5zZS4gRGVjbGFyZXMKdGhhdCB0aGUgZGVsaXZlcnkgb2YgdGhlIGRvY3VtZW50IGRvZXMgbm90IGluZnJpbmdlLCBhcyBmYXIgYXMgaXQgaXMKdGhlIHJpZ2h0cyBvZiBhbnkgb3RoZXIgcGVyc29uIG9yIGVudGl0eS4KCmMpIElmIHRoZSBkb2N1bWVudCBkZWxpdmVyZWQgY29udGFpbnMgbWF0ZXJpYWwgd2hpY2ggZG9lcyBub3QKcmlnaHRzLCBkZWNsYXJlcyB0aGF0IGl0IGhhcyBvYnRhaW5lZCBhdXRob3JpemF0aW9uIGZyb20gdGhlIGhvbGRlciBvZiB0aGUKY29weXJpZ2h0IHRvIGdyYW50IHRoZSBVbml2ZXJzaWRhZGUgRmVkZXJhbCBkbyBSaW8gR3JhbmRlIGRvIE5vcnRlIHRoZSByaWdodHMgcmVxdWlyZWQgYnkgdGhpcyBsaWNlbnNlLCBhbmQgdGhhdCB0aGlzIG1hdGVyaWFsIHdob3NlIHJpZ2h0cyBhcmUgb2YKdGhpcmQgcGFydGllcyBpcyBjbGVhcmx5IGlkZW50aWZpZWQgYW5kIHJlY29nbml6ZWQgaW4gdGhlIHRleHQgb3IKY29udGVudCBvZiB0aGUgZG9jdW1lbnQgZGVsaXZlcmVkLgoKSWYgdGhlIGRvY3VtZW50IHN1Ym1pdHRlZCBpcyBiYXNlZCBvbiBmdW5kZWQgb3Igc3VwcG9ydGVkIHdvcmsKYnkgYW5vdGhlciBpbnN0aXR1dGlvbiBvdGhlciB0aGFuIHRoZSBVbml2ZXJzaWRhZGUgRmVkZXJhbCBkbyBSaW8gR3JhbmRlIGRvIE5vcnRlLCBkZWNsYXJlcyB0aGF0IGl0IGhhcyBmdWxmaWxsZWQgYW55IG9ibGlnYXRpb25zIHJlcXVpcmVkIGJ5IHRoZSByZXNwZWN0aXZlIGFncmVlbWVudCBvciBhZ3JlZW1lbnQuCgpUaGUgVW5pdmVyc2lkYWRlIEZlZGVyYWwgZG8gUmlvIEdyYW5kZSBkbyBOb3J0ZSB3aWxsIGNsZWFybHkgaWRlbnRpZnkgaXRzIG5hbWUgKHMpIGFzIHRoZSBhdXRob3IgKHMpIG9yIGhvbGRlciAocykgb2YgdGhlIGRvY3VtZW50J3MgcmlnaHRzCmRlbGl2ZXJlZCwgYW5kIHdpbGwgbm90IG1ha2UgYW55IGNoYW5nZXMsIG90aGVyIHRoYW4gdGhvc2UgcGVybWl0dGVkIGJ5CnRoaXMgbGljZW5zZQo=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 |
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Attribution 3.0 Brazil http://creativecommons.org/licenses/by/3.0/br/ |
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openAccess |
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Springer |
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Springer |
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