Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone

A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is...

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Detalles Bibliográficos
Autores principales: Romero, Jorge Marcelo, Bustillo, Soledad, Maisuls, Hugo Enrique Ramirez, Jorge, Nelly Lidia, Vara, Manuel Eduardo Gómez, Castro, Eduardo Alberto, Jubert, Alicia H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Molecular Diversity Preservation International (MDPI) 2007
Materias:
Communication
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3716439/
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author Romero, Jorge Marcelo
Bustillo, Soledad
Maisuls, Hugo Enrique Ramirez
Jorge, Nelly Lidia
Vara, Manuel Eduardo Gómez
Castro, Eduardo Alberto
Jubert, Alicia H.
author_facet Romero, Jorge Marcelo
Bustillo, Soledad
Maisuls, Hugo Enrique Ramirez
Jorge, Nelly Lidia
Vara, Manuel Eduardo Gómez
Castro, Eduardo Alberto
Jubert, Alicia H.
author_sort Romero, Jorge Marcelo
collection PubMed
description A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6–311G basis This set level. Some possible extensions of the present procedure are pointed out.
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spelling pubmed-37164392013-07-22 Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone Romero, Jorge Marcelo Bustillo, Soledad Maisuls, Hugo Enrique Ramirez Jorge, Nelly Lidia Vara, Manuel Eduardo Gómez Castro, Eduardo Alberto Jubert, Alicia H. Int J Mol Sci Communication A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6–311G basis This set level. Some possible extensions of the present procedure are pointed out. Molecular Diversity Preservation International (MDPI) 2007-07-19 /pmc/articles/PMC3716439/ Text en © 2007 by MDPI (http://www.mdpi.org) Reproduction is permitted for noncommercial purposes.
spellingShingle Communication
Romero, Jorge Marcelo
Bustillo, Soledad
Maisuls, Hugo Enrique Ramirez
Jorge, Nelly Lidia
Vara, Manuel Eduardo Gómez
Castro, Eduardo Alberto
Jubert, Alicia H.
Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone
title Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone
title_full Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone
title_fullStr Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone
title_full_unstemmed Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone
title_short Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone
title_sort calorimetric and computational study of enthalpy of formation of diperoxide of cyclohexanone
topic Communication
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3716439/
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