Multilevel quantum chemical calculation of the enthalpy of formation of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]-tetrazine-4,6-Di-N-Dioxide

作者：Kiselev V G^*; Gritsan N P; Zarko V E; Kalmykov P I; Shandakov V A

来源：Combustion, Explosion and Shock Waves, 2007, 43(5): 562-566.

DOI：10.1007/s10573-007-0074-6

• furazano-1,2,3,4-tetrazine-1,3-dioxide
• enthalpy of formation
• enthalpy of sublimation
• quantum chemical calculations

The enthalpy of formation in the standard state for the promising novel energetic material [1,2,5]oxadiazolo[3,4-e][1,2,3,4]-tetrazine-4,6-di-N-dioxide (furazano-1,2,3,4-tetrazine- 1,3-dioxide) was calculated using a theoretically calculated value of the heat of formation in the gas phase and am experimentally measured value of the heat (enthalpy) of sublimation. The theoretical calculations were performed using the G2, G3, and CBS-Q133 high-accuracy multilevel quantum chemical techniques.

• 出版日期2007-10