1. Universidade Federal do Rio Grande do Norte
2. Instituto de Química
3. IQ - Artigos publicados em periódicos

Título:	Derivatives of spiropentadiene dication: New species with planar tetracoordinate carbon (ptC) atom
Autor(es):	Firme, Caio Lima Antunes, Octávio Augusto Ceva Esteves, Pierre Mothé Corrêa, Rodrigo José
Palavras-chave:	Spiropentadiene dication;Planar tetracoordinate carbon
Data do documento:	11-Mar-2009
Editor:	American Chemical Society
Referência:	FIRME, Caio Lima; ANTUNES, Octávio Augusto Ceva; ESTEVES, Pierre Mothé; CORRÊA, Rodrigo José. Derivatives of spiropentadiene dication: new species with planar tetracoordinate carbon (ptC) atom. The Journal Of Physical Chemistry A, [s. l.], v. 113, n. 13, p. 3171-3176, 11 mar. 2009. ISSN 1520-5215 versão online. DOI https://doi.org/10.1021/jp807400j. Disponível em: https://pubs.acs.org/doi/10.1021/jp807400j. Acesso em: 19 maio 2020.
Resumo:	In this work, nine tetrasubstituted derivatives [NH2, OCH3, Li, Na, Si(CH3)3/SiH2CH3, P(CH3)2, Cl, F, and CN] of the spiropentadiene dication were analyzed within the framework of QTAIM. In the studied series, the electron-withdrawing substituents destabilize the ptC-containing spiropentadiene dication. On the other hand, stabilization of this dication is possible for electron-donating substituents only through σ bonds, such as Li and Na. In all studied systems, according to QTAIM, the π-electron system does not participate in the stabilization of the ptC atom in the spiropentadiene dication. σ-electron-donating groups stabilize the spiropentadiene dication system by increasing the charge density of Cext—ptC bonds, whereas electron-withdrawing groups remove the charge density from Cext—ptC bonds.
URI:	https://repositorio.ufrn.br/jspui/handle/123456789/29208
ISSN:	1089-5639 (print), 1520-5215 (online)
Aparece nas coleções:	IQ - Artigos publicados em periódicos

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