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

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(2...

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Detalles Bibliográficos
Autores principales: Miranda, Margarida S., Duarte, Darío Jorge Roberto, Estéves da Silva, Joaquim C. G., Liebman, Joel F.
Formato: Artículo
Lenguaje:Inglés
Publicado: Canadian Science Publishing 2021
Materias:
Protonated cyclopropane and cyclopropanone derivatives
Enthalpy
Gibbs energy
Proton affinity
Gas phase basicity
QTAIM analysis
Dérivés protonés du cyclopropane et de la cyclopropanone
Enthalpie
Énergie de Gibbs
Affinité protonique
Basicité en phase gazeuse
Théorie quantique des atomes dans les molécules
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27907
Aporte de:
RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
Descripción
Sumario: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.

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