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dc.contributor.authorFirme, Caio Lima-
dc.contributor.authorPontes, Daniel de Lima-
dc.contributor.authorAntunes, Octávio Augusto Ceva-
dc.identifier.citationFIRME, 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.pt_BR
dc.rightsAttribution 3.0 Brazil*
dc.subjectTopological studypt_BR
dc.titleTopological study of bis (cyclopentadienyl) titanium and bent titanocenespt_BR
dc.description.resumoThe 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.pt_BR
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