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

1
Área de Fisicoquímica, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad Nacional del Nordeste, Corrientes, Argentina
2
INIFTA, Theoretical Chemistry Division, Suc. 4, C.C. 16, La Plata 1900, Buenos Aires, Argentina
3
CEQUINOR, Chemistry Department, Faculty of Exact Sciences and Engineering Faculty, La Plata National University, C.C. 962, La Plata 1900, Buenos Aires, Argentina
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2007, 8(7), 688-694; https://doi.org/10.3390/i8070688
Received: 27 February 2007 / Revised: 18 July 2007 / Accepted: 18 July 2007 / Published: 19 July 2007
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
A thermochemical rather simple experimental technique is applied to determinethe enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented withsuitable theoretical calculations at the semiempirical and ab initio levels. A particularsatisfactory 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 pointedout. View Full-Text
Keywords: tetroxane; diperoxide; enthalpy of formation; heat. tetroxane; diperoxide; enthalpy of formation; heat.
MDPI and ACS Style

Romero, J.M.; Bustillo, S.; Maisuls, H.E.R.; Jorge, N.L.; Vara, M.E.G.; Castro, E.A.; Jubert, A.H. Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone. Int. J. Mol. Sci. 2007, 8, 688-694.

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