Please use this identifier to cite or link to this item: https://repositorio.ufrn.br/jspui/handle/123456789/29216
Title: Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species
Authors: Firme, Caio Lima
Costa, Tamires Ferreira da
Penha, Eduardo Tanoue da
Esteves, Pierre Mothé
Keywords: QTAIM;Bisnoradamantenyl dication;Bisnoradamantene;Bisnordamantanyl dication;Carbonium ion
Issue Date: 28-Feb-2013
Publisher: Springer
Citation: FIRME, Caio Lima; COSTA, Tamires Ferreira da; PENHA, Eduardo Tanoue da; ESTEVES, Pierre Mothé. Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species. Journal Of Molecular Modeling, [s. l.], v. 19, n. 6, p. 2485-2497, 2013. ISSN 0948-5023 versão online. DOI https://doi.org/10.1007/s00894-013-1785-0. Disponível em: https://link.springer.com/article/10.1007/s00894-013-1785-0. Acesso em: 09 jun. 2020.
Portuguese Abstract: The highly pyramidalized molecule bisnoradamantene is extremely reactive toward nucleophiles and dienes. In this work, we studied the electronic structure of bisnoaradamantene, as well as those of its cation and dication, which are previously unreported carbonium ions. According to QTAIM and MO analysis, there is a 3c-2e bonding system in the bisnoradamantenyl cation and a 4c-2e bonding system in the bisnoradamantenyl dication. A topological study indicated that, on going from bisnoradamantene to its dication, π-bond interaction with the bridgehead carbon atom increases. Additional study of the bisnoradamantanyl dication also indicated that it has two multicenter bonding systems. Comparison of the D3BIA and NICS aromaticity indices of these molecules and other derivatives indicates that these indices are well correlated, and analysis of these indices shows that the cationic and dicationic bisnoradamantenyl species are homoaromatic.
URI: https://repositorio.ufrn.br/jspui/handle/123456789/29216
ISSN: 1610-2940 (print), 0948-5023 (online)
Appears in Collections:IQ - Artigos publicados em periódicos

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