V. G. Kiselev, N. P. Gritsan, V. E. Zarko, P. I. Kalmykov, V. A. Shandakov, “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”, Fizika Goreniya i Vzryva, 2007, Volume 43, Issue 5,Pages <nobr>77

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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

V. G. Kiselev^ab, N. P. Gritsan^ab, V. E. Zarko^ab, P. I. Kalmykov^c, V. A. Shandakov^c

^a Institute of Chemical Kinetics and Combustion, Siberian Division, Russian Academy of Sciences, Novosibirsk, 630090
^b Novosibirsk State University, Novosibirsk, 630090
^c Federal Scientific and Production Center, Altai, Biisk, 659322

Abstract: 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-QB3 high-accuracy multilevel quantum chemical techniques.

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

UDC: 536.66:541.27:541.369:541.394:547.72:547.88

Received: 25.11.2006