Experimental and Theoretical Study of the Enthalpy of Formation of 3,6-Diphenyl-1,2,4,5-Tetroxane Molecule

Abstract

We report the results obtained for the experimental determination and the theoretical calculation of the enthalpy of formation of 3,6-diphenyl-1,2,4,5-tetroxane molecule. The experimental work was made through the employment of a macrocalorimeter to measure the combustion heat and the sublimation enthalpy was determined via the measurement of the vapour pressure at equilibrium with the vapour phase at different temperatures resorting to the Clapeyron-Claussius equation. Theoretical calculations were performed using semiempirical AM1 and PM3 methods as well as techniques at the 321, 6-31G(d,p) and 6-311G(d,p) basis set levels.

Keywords: Physical Chemistry > Computational Chemistry, physchem/0111002