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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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
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RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) de Universidad Nacional del Nordeste
id I48-R184-123456789-27907
record_format dspace
spelling I48-R184-123456789-279072025-03-06T10:59:58Z Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation Miranda, Margarida S. Duarte, Darío Jorge Roberto Estéves da Silva, Joaquim C. G. Liebman, Joel F. 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 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. Nous avons réalisé une étude de modélisation sur des dérivés hétérocycliques protonés du cyclopropane ou de la cyclopropanone contenant un atome d’oxygène ou d’azote. Nous avons recherché les conformations les plus stables au moyen de la théorie de la fonctionnelle de la densité, en utilisant la fonctionnelle B3LYP et la base 6-31G(2df,p). La meilleure exactitude des valeurs d’enthalpie a été obtenue grâce aux calculs selon le modèle G4. De ces résultats ont été dérivées les affinités protoniques et les basicités en phase gazeuse. 2021-05-10T19:34:25Z 2021-05-10T19:34:25Z 2015 Artículo Margarida S., et al., 2015. Protonated heterocyclic derivatives of cyclopropane and Cyclopropanone : classical species, alternate sites, and ring fragmentation. Canadian Journal of Chemistry. Ottawa: Canadian Science Publishing, vol. 93, p. 1-7. http://repositorio.unne.edu.ar/handle/123456789/27907 eng openAccess http://creativecommons.org/licenses/by-nc-nd/2.5/ar/ application/pdf application/pdf Canadian Science Publishing Canadian Journal of Chemistry, 2015, vol. 93, p. 1-7.
institution Universidad Nacional del Nordeste
institution_str I-48
repository_str R-184
collection RIUNNE - Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
language Inglés
topic 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
spellingShingle 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
Miranda, Margarida S.
Duarte, Darío Jorge Roberto
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
topic_facet 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
description 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.
format Artículo
author Miranda, Margarida S.
Duarte, Darío Jorge Roberto
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
author_facet Miranda, Margarida S.
Duarte, Darío Jorge Roberto
Estéves da Silva, Joaquim C. G.
Liebman, Joel F.
author_sort Miranda, Margarida S.
title Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
title_short Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
title_full Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
title_fullStr Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
title_full_unstemmed Protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
title_sort protonated heterocyclic derivatives of cyclopropane and cyclopropanone : classical species, alternate sites, and ring fragmentation
publisher Canadian Science Publishing
publishDate 2021
url http://repositorio.unne.edu.ar/handle/123456789/27907
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