Please use this identifier to cite or link to this item: https://repositorio.ufrn.br/handle/123456789/29215
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dc.contributor.authorSantos, Hugo Felix Lima dos-
dc.contributor.authorPontes, Daniel de Lima-
dc.contributor.authorFirme, Caio Lima-
dc.date.accessioned2020-06-10T03:53:06Z-
dc.date.available2020-06-10T03:53:06Z-
dc.date.issued2013-04-05-
dc.identifier.citationSANTOS, 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.pt_BR
dc.identifier.issn1610-2940 (print), 0948-5023 (online)-
dc.identifier.urihttps://repositorio.ufrn.br/jspui/handle/123456789/29215-
dc.languageenpt_BR
dc.publisherSpringerpt_BR
dc.rightsAttribution 3.0 Brazil*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/br/*
dc.subjectQTAIMpt_BR
dc.subjectDFTpt_BR
dc.subjectBent titanocenept_BR
dc.subjectStabilitypt_BR
dc.subjectDelocalization indexpt_BR
dc.titleRelation between topology and stability of bent titanocenespt_BR
dc.typearticlept_BR
dc.identifier.doi10.1007/s00894-013-1817-9-
dc.description.resumoBent 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.pt_BR
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