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

J.M. ROMERO; S. BUSTILLOS; H.E. RAMÍREZ MAISULS; N.L. JORGE; M.E. GÓMEZVARA; EDUARDO ALBERTO CASTRO

Int J Mol Sci

Año: 2007 vol. 8 p. 688 - 694

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.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.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.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.tetroxane, diperoxide, enthalpy of formation, heat.