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https://repositorio.ufrn.br/handle/123456789/29215| Título: | Relation between topology and stability of bent titanocenes |
| Autor(es): | Santos, Hugo Felix Lima dos Pontes, Daniel de Lima Firme, Caio Lima |
| Palavras-chave: | QTAIM;DFT;Bent titanocene;Stability;Delocalization index |
| Data do documento: | 5-Abr-2013 |
| Editor: | Springer |
| Referência: | 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. |
| 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. |
| URI: | https://repositorio.ufrn.br/jspui/handle/123456789/29215 |
| ISSN: | 1610-2940 (print), 0948-5023 (online) |
| Aparece nas coleções: | IQ - Artigos publicados em periódicos |
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| Arquivo | Descrição | Tamanho | Formato | |
|---|---|---|---|---|
| RelationTopologyStabilityBentTitanocenes_Firme_2013.pdf | 724,25 kB | Adobe PDF |  Visualizar/Abrir |
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