Protonated heterocyclic derivatives of cyclopropane and cyclopropanone: classical species, alternate sites, and ring fragmentation

• Tipo: Artigo em Revista Científica Internacional
• Data: 2015

Autores

Miranda, MS (Autor) Outra; Duarte, DJR (Autor) Outra; Joaquim C G E Esteves da Silva (Autor) FCUP; Liebman, JF (Autor) Outra

Revista

Título: Canadian Journal of Chemistry

Vol. 93

Páginas: 708-714

ISSN: 0008-4042

Editora: NRC Research Press

Indexação

ISI Web of Knowledge - 4 Citações

Scopus - 4 Citações

Outras Informações

ID Authenticus: P-00G-C94

DOI: 10.1139/cjc-2015-0029

Abstract (EN): A computational study has been performed for protonated oxygen- or nitrogen-containing heterocyclic derivatives of cyclopropane and cyclopropanone. We have searched for the most stable conformations of the protonated species using density functional theory with the B3LYP functional and the 6-31G(2df,p) basis set. More accurate enthalpy values were obtained from G4 calculations. Proton affinities and gas-phase basicities were accordingly derived.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 7