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Title: Relation between topology and stability of bent titanocenes
Authors: Santos, Hugo Felix Lima dos
Pontes, Daniel de Lima
Firme, Caio Lima
Keywords: QTAIM;DFT;Bent titanocene;Stability;Delocalization index
Issue Date: 5-Apr-2013
Publisher: Springer
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 Disponível em: Acesso em: 09 jun. 2020.
Portuguese Abstract: 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.
ISSN: 1610-2940 (print), 0948-5023 (online)
Appears in Collections:IQ - Artigos publicados em periódicos

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