title: Relation between topology and stability of bent titanocenes.
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.
authors.affiliation: Institute of Chemistry, Federal University of Rio Grande do Norte, Av. Salgado Filho, s/n, Lagoa Nova, Natal/RN, Brazil CEP 59000-000.
authors.forename: Hugo Felix
authors.initials: HF
authors.lastname: Lima dos Santos
authors.forename: Daniel
authors.initials: D
authors.lastname: de L Pontes
authors.forename: Caio L
authors.initials: CL
authors.lastname: Firme
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