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Title: Derivatives of spiropentadiene dication: New species with planar tetracoordinate carbon (ptC) atom
Authors: Firme, Caio Lima
Antunes, Octávio Augusto Ceva
Esteves, Pierre Mothé
Corrêa, Rodrigo José
Keywords: Spiropentadiene dication;Planar tetracoordinate carbon
Issue Date: 11-Mar-2009
Publisher: American Chemical Society
Citation: 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 Disponível em: Acesso em: 19 maio 2020.
Portuguese Abstract: 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.
ISSN: 1089-5639 (print), 1520-5215 (online)
Appears in Collections:IQ - Artigos publicados em periódicos

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