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MDPI, International Journal of Molecular Sciences, 7(8), p. 688-694, 2007

DOI: 10.3390/i8070688

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

Journal article published in 2007 by Jorge Marcelo Romero, Soledad Bustillo ORCID, Hugo Enrique Ramirez Maisuls, Nelly Lidia Jorge, Manuel Eduardo Gómez Vara, Eduardo Alberto Castro, Alicia H. Jubert
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

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.