Relation between topology and stability of bent titanocenes

Santos, Hugo Felix Lima dos; Pontes, Daniel de Lima; Firme, Caio Lima

Relation between topology and stability of bent titanocenes

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dc.contributor.author	Santos, Hugo Felix Lima dos
dc.contributor.author	Pontes, Daniel de Lima
dc.contributor.author	Firme, Caio Lima
dc.date.accessioned	2020-06-10T03:53:06Z
dc.date.available	2020-06-10T03:53:06Z
dc.date.issued	2013-04-05
dc.description.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.	pt_BR
dc.identifier.citation	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.	pt_BR
dc.identifier.doi	10.1007/s00894-013-1817-9
dc.identifier.issn	1610-2940 (print), 0948-5023 (online)
dc.identifier.uri	https://repositorio.ufrn.br/jspui/handle/123456789/29215
dc.language	en	pt_BR
dc.publisher	Springer	pt_BR
dc.rights	Attribution 3.0 Brazil	*
dc.rights.uri	http://creativecommons.org/licenses/by/3.0/br/	*
dc.subject	QTAIM	pt_BR
dc.subject	DFT	pt_BR
dc.subject	Bent titanocene	pt_BR
dc.subject	Stability	pt_BR
dc.subject	Delocalization index	pt_BR
dc.title	Relation between topology and stability of bent titanocenes	pt_BR
dc.type	article	pt_BR