Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species

Firme, Caio Lima; Costa, Tamires Ferreira da; Penha, Eduardo Tanoue da; Esteves, Pierre Mothé

Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species

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dc.contributor.author	Firme, Caio Lima
dc.contributor.author	Costa, Tamires Ferreira da
dc.contributor.author	Penha, Eduardo Tanoue da
dc.contributor.author	Esteves, Pierre Mothé
dc.date.accessioned	2020-06-10T03:58:19Z
dc.date.available	2020-06-10T03:58:19Z
dc.date.issued	2013-02-28
dc.description.resumo	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.	pt_BR
dc.identifier.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.	pt_BR
dc.identifier.doi	10.1007/s00894-013-1785-0
dc.identifier.issn	1610-2940 (print), 0948-5023 (online)
dc.identifier.uri	https://repositorio.ufrn.br/jspui/handle/123456789/29216
dc.language	en	pt_BR
dc.publisher	Springer	pt_BR
dc.rights	Attribution 3.0 Brazil	*
dc.rights.uri	http://creativecommons.org/licenses/by/3.0/br/	*
dc.subject	QTAIM	pt_BR
dc.subject	Bisnoradamantenyl dication	pt_BR
dc.subject	Bisnoradamantene	pt_BR
dc.subject	Bisnordamantanyl dication	pt_BR
dc.subject	Carbonium ion	pt_BR
dc.title	Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species	pt_BR
dc.type	article	pt_BR