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Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone |
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| Authors: | Jorge Marcelo Romero Soledad Bustillo Hugo Enrique Ramirez Maisuls Nelly Lidia Jorge Manuel Eduardo Gómez Vara Eduardo Alberto Castro Alicia H Jubert |
| Affiliation: | 1.Área de Fisicoquímica, Facultad de Ciencias Exactas, Naturales y Agrimensura, Universidad Nacional del Nordeste, Corrientes, Argentina; E-mail: ;2.INIFTA, Theoretical Chemistry Division, Suc. 4, C.C. 16, La Plata 1900, Buenos Aires, Argentina; E-mail: ; ;3.CEQUINOR, Chemistry Department, Faculty of Exact Sciences and Engineering Faculty, La Plata National University, C.C. 962, La Plata 1900, Buenos Aires, Argentina |
| 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. |
| Keywords: | tetroxane diperoxide enthalpy of formation heat |
