Use este identificador para citar ou linkar para este item: https://repositorio.ufrn.br/handle/123456789/29211
Título: Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
Autor(es): Firme, Caio Lima
Pontes, Daniel de Lima
Antunes, Octávio Augusto Ceva
Palavras-chave: Topological study;Titanium;Titanocenes
Data do documento: 29-Out-2010
Editor: Elsevier
Referência: FIRME, Caio Lima; PONTES, Daniel de Lima; ANTUNES, Octávio Augusto Ceva. Topological study of bis (cyclopentadienyl) titanium and bent titanocenes. Chemical Physics Letters, [s. l.], v. 499, n. 4-6, p. 193-198, 29 out. 2010. ISSN 0009-2614. DOI https://doi.org/10.1016/j.cplett.2010.09.038. Disponível em: https://www.sciencedirect.com/science/article/abs/pii/S0009261410012674#!. Acesso em: 19 maio 2020.
Resumo: The electronic nature of ferrocene, titanocene and some bent titanocenes was analyzed by QTAIM. PBE1PBE-optimised geometrical data agreed well with X-ray diffraction data, this method being chosen to extract and analyze the wave functions of all studied metallocenes within the QTAIM framework. Within the studied metallocenes, the number of bond paths can be used as an indicative of their stability. The Ind2Ti(CH3)2 has less Ti–C bond paths than the Cp2Ti(CH3)2 as well as the Cp2Ti has less C–Mt bond paths than Cp2Fe. These results concords with the smaller stabilities of Ind2Ti(CH3)2 and Cp2Ti relative to their counterparts.
URI: https://repositorio.ufrn.br/jspui/handle/123456789/29211
ISSN: 0009-2614
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