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Title: Topological study of bis (cyclopentadienyl) titanium and bent titanocenes
Authors: Firme, Caio Lima
Pontes, Daniel de Lima
Antunes, Octávio Augusto Ceva
Keywords: Topological study;Titanium;Titanocenes
Issue Date: 29-Oct-2010
Publisher: Elsevier
Citation: 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 Disponível em:!. Acesso em: 19 maio 2020.
Portuguese Abstract: 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.
ISSN: 0009-2614
Appears in Collections:IQ - Artigos publicados em periódicos

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