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.
Citation:
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, 43:5 (2007), 77–81; Combustion, Explosion and Shock Waves, 43:5 (2007), 562–566
\Bibitem{KisGriZar07}
\by V.~G.~Kiselev, N.~P.~Gritsan, V.~E.~Zarko, P.~I.~Kalmykov, V.~A.~Shandakov
\paper 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
\jour Fizika Goreniya i Vzryva
\yr 2007
\vol 43
\issue 5
\pages 77--81
\mathnet{http://mi.mathnet.ru/fgv1530}
\elib{https://elibrary.ru/item.asp?id=16824511 }
\transl
\jour Combustion, Explosion and Shock Waves
\yr 2007
\vol 43
\issue 5
\pages 562--566
\crossref{https://doi.org/10.1007/s10573-007-0074-6}
Linking options:
https://www.mathnet.ru/eng/fgv1530
https://www.mathnet.ru/eng/fgv/v43/i5/p77
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