Please use this identifier to cite or link to this item: https://repositorio.ufrn.br/handle/123456789/29211
Full metadata record
DC FieldValueLanguage
dc.contributor.authorFirme, Caio Lima-
dc.contributor.authorPontes, Daniel de Lima-
dc.contributor.authorAntunes, Octávio Augusto Ceva-
dc.date.accessioned2020-06-10T03:24:04Z-
dc.date.available2020-06-10T03:24:04Z-
dc.date.issued2010-10-29-
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 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.pt_BR
dc.identifier.issn0009-2614-
dc.identifier.urihttps://repositorio.ufrn.br/jspui/handle/123456789/29211-
dc.languageenpt_BR
dc.publisherElsevierpt_BR
dc.rightsAttribution 3.0 Brazil*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/br/*
dc.subjectTopological studypt_BR
dc.subjectTitaniumpt_BR
dc.subjectTitanocenespt_BR
dc.titleTopological study of bis (cyclopentadienyl) titanium and bent titanocenespt_BR
dc.typearticlept_BR
dc.identifier.doi10.1016/j.cplett.2010.09.038-
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
Appears in Collections:IQ - Artigos publicados em periódicos

Files in This Item:
File Description SizeFormat 
TopologicalStudyBisCyclopentadienylTitanium_Firme_2010.pdf779.46 kBAdobe PDFThumbnail
View/Open


This item is licensed under a Creative Commons License Creative Commons