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Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone
Área de Fisicoquímica, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad Nacional del Nordeste, Corrientes, Argentina
INIFTA, Theoretical Chemistry Division, Suc. 4, C.C. 16, La Plata 1900, Buenos Aires, Argentina
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.
Received: 27 February 2007; in revised form: 18 July 2007 / Accepted: 18 July 2007 / Published: 19 July 2007
Abstract: 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.
Keywords: tetroxane; diperoxide; enthalpy of formation; heat.
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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.
Romero JM, Bustillo S, Maisuls HER, Jorge NL, Vara MEG, Castro EA, Jubert AH. Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone. International Journal of Molecular Sciences. 2007; 8(7):688-694.
Romero, Jorge M.; Bustillo, Soledad; Maisuls, Hugo E.R.; Jorge, Nelly L.; Vara, Manuel E.G.; Castro, Eduardo A.; Jubert, Alicia H. 2007. "Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone." Int. J. Mol. Sci. 8, no. 7: 688-694.