Experimental and Theoretical Study of the Heat of Formation of Formaldehyde Diperoxide

Abstract

We report the results obtained from the experimental determination and theoretical calculation of the diperoxide formaldehyde molecule. Experimental work was performed using a microcalorimeter to get the combustion heat and sublimation enthalpy was determined measuring the equilibrium vapor pressure in equilibrium with with the vapor phase at different temperatures through the Clapeyron-Claussius equation. Theoretical calculations were made resorting to the semiempirical AM1 procedure as well as via RHF and DFT B3LYP methods at the 3-21 G, 3-21+G, 6-311 G(d,p) and 6-311 +G(d,p) basis set levels.

Keywords: Organic Chemistry > Organic Chemistry, orgchem/0206003