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.
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D. B. Lempert, G. N. Nechiporenko, and G. P. Dolganova, “Dependence between the chemical composition, enthalpy, and specific impulse of a composite solid propellant in energetically optimized mixtures,” Khim. Fiz., 17, No. 7, 87–94 (1998).
V. F. Komarov and V. A. Shandakov, “Solid fuels, their properties, and applications,” Combust., Expl., Shock Waves, 35, No. 2, 139–143 (1999).
M. B. Talawar, R. Sivabalan, S. N. Asthana, and H. Singh, “Novel ultrahigh-energy materials,” Combust., Expl., Shock Waves, 41, No. 3, 264–277 (2005).
K. I. Rezchikova, A. M. Churakov, V. A. Shlyapochnikov, and V. A. Tartakovskii, “Spectroscopic investigation of condensed 1,2,3,4-tetrazine-1,3-dioxides,” Izv. Akad. Nauk, Ser. Khim., No. 11, 2187–2189 (1995).
K. I. Rezchikova, A. M. Churakov, V. A. Shlyapochnikov, and V. A. Tartakovskii, “1,2,3,4-tetrazine 1,3-di-N-oxides. Novel high nitrogen compounds: Vibrational spectra and structure,” Mend. Comm., No. 3, 100–102 (1995).
D. B. Lempert, G. N. Nechiporenko, and S. I. Soglasnova, “Dependence of the specific impulse of composite rocket propellants containing oxidizers based on C, N, and O atoms on the enthalpy of formation and elemental composition of the oxidizer,” Khim. Fiz., 23, No. 5, 75–81 (2004).
M. B. Talawar, R. Sivabalan, Anniyappan, et al., “Emerging trends in advanced high energy materials,” Combust., Expl., Shock Waves, 43, No. 1, 62–72 (2007).
A. M. Churakov, S. L. Ioffe, and V. A. Tartakovskii, “Synthesis of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine 4,6-di-N-oxide,” Mend. Comm., No. 6, 227–228 (1995).
V. P. Zelenov, S. V. Sysolyatin, and A. A. Lobanova, “Production and properties of diazene-N-oxides based on 3-amine-4-nitro furazane,” in: Energetic Condensed Systems, Proc. All-Russian Conf. (Chernogolovka), Yanus-K, Moscow (2002).
V. P. Zelenov, S. V. Sysolyatin, and A. A. Lobanova, “Criterion of formation of 1,2,3,4-tetrazine-1,3-dioxide cycle,” in: Energetic Condensed Systems, Proc. All-Russian Conf. (Chernogolovka), Yanus-K, Moscow (2004).
L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, “Gaussian-2 theory for molecular energies of first-and second-row compounds,” J. Chem. Phys., 94, 7221–7331 (1991).
L. A. Curtiss, K. Raghavachari, P. C. Redfern, et al., “Gaussian-3 theory for molecules containing first-and second-row atoms,” J. Chem. Phys., 109, 7764–7786 (1998).
J. Montgomery, M. Frisch, J. Ochtersky, and G. Peterson, “A complete basis set model chemistry. VI. Use of density functional geometries and frequencies,” J. Chem. Phys., 110, 2822–2827 (1999).
National Institute of Standards and Technology Database (www.nist.gov).
A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” J. Chem. Phys., 98, 5648–5652 (1993).
C. Lee, W. Yang, and R. G. Parr, “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density,” Phys. Rev. B, 37, 785–789 (1988).
M. J. Frisch et al., Gaussian 98, Revision A.6, Gaussian, Inc., Pittsburgh (1998).
V. G. Kiselev and N. P. Gritsan, “Theoretical investigation of the effect of the chemical structure of nitroalkanes on the mechanism and kinetics of their thermal decomposition,” Khim. Fiz., 25, No. 10, 54–61 (2006).
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Translated from Fizika Goreniya i Vzryva, Vol. 43, No. 5, pp. 77–81, September–October, 2007.
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Kiselev, V.G., Gritsan, N.P., Zarko, V.E. et al. 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. Combust Explos Shock Waves 43, 562–566 (2007). https://doi.org/10.1007/s10573-007-0074-6
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DOI: https://doi.org/10.1007/s10573-007-0074-6