Heats of Formation for Energetic Compounds Calculated using Atomization Reactions

Based on the calculated results at DFT-B3LYP/6-31G* or HF/6-31G* level, heats of formation for 49 energetic compounds were calculated using atomization reactions and physical chemistry equation. By comparing the theoretical and experimental results, a good linear correlation between the experimental heats of formation (y) and the ones calculated at B3LYP/6-31G* level (x) is obtained. For the investigated energetic compounds, the linear equation, the correlative coefficient and the standard deviation are y=-75.79+0.98x, 0.990 and 28.21, respectively. Heats of formation obtained by using the linear equation are close to the experimental ones. The results show that by means of atomization reactions and using the results of B3LYP/6-31G* calculation, heats of formation for energetic materials can be obtained. In comparison, the same method based on the results at HF/6-31G* level is not fit for calculating the heats of formation for energetic compounds.