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Fizika Goreniya i Vzryva, 2007, Volume 43, Issue 5, Pages 77–81 (Mi fgv1530)  

This article is cited in 31 scientific papers (total in 31 papers)

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. Kiselevab, N. P. Gritsanab, V. E. Zarkoab, P. I. Kalmykovc, V. A. Shandakovc

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
Citations (31)
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.
Received: 25.11.2006
English version:
Combustion, Explosion and Shock Waves, 2007, Volume 43, Issue 5, Pages 562–566
DOI: https://doi.org/10.1007/s10573-007-0074-6
Bibliographic databases:
Document Type: Article
UDC: 536.66:541.27:541.369:541.394:547.72:547.88
Language: Russian
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
Citation in format AMSBIB
\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
  • This publication is cited in the following 31 articles:
    1. N. M. Baraboshkin, V. P. Zelenov, D. V. Khakimov, A. V. Dzyabchenko, T. S. Pivina, “Cocrystals of polynitrogen compounds as a basis for promising energetic materials: crystal structure prediction methods, their experimental verification, and evaluation of cocrystal properties”, Russ Chem Bull, 73:2 (2024), 243  crossref
    2. Jiarong Zhang, Huan Huo, Lianjie Zhai, Fuqiang Bi, Bozhou Wang, “Research progress on the synthesis of energetic N-oxides based on diazine, triazine and tetrazine”, FirePhysChem, 2024  crossref
    3. Aleksandr M. Churakov, Michael S. Klenov, Aleksey A. Voronin, Vladimir A. Tartakovsky, Nitrogen‐Rich Energetic Materials, 2023, 139  crossref
    4. N. M. Baraboshkin, D. V. Khakimov, T. S. Pivina, “Crystal structure simulation and estimation of the cocrystallization energy for [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine-4,6-dioxide with nitrobenzenes”, Russ Chem Bull, 71:1 (2022), 38  crossref
    5. Rene F.B. Gonçalves, Aleksey Kuznetsov, Bruno T. Rocco, Leopoldo Rocco, José A.F.F. Rocco, “Reactive molecular dynamics and DFT simulations of FTDO explosive”, Computational and Theoretical Chemistry, 1212 (2022), 113723  crossref
    6. Maria Koyioni, Panayiotis A. Koutentis, Comprehensive Heterocyclic Chemistry IV, 2022, 586  crossref
    7. V. M. Volokhov, T. S. Zyubina, A. V. Volokhov, E. S. Amosova, D. A. Varlamov, D. B. Lempert, L. S. Yanovskii, “Predictive Modeling of Molecules of High-Energy Heterocyclic Compounds”, Russ. J. Inorg. Chem., 66:1 (2021), 78  crossref
    8. Vadim Volokhov, Tatyana Zyubina, Alexander Volokhov, Elena Amosova, Dmitry Varlamov, David Lempert, Leonid Yanovskiy, Communications in Computer and Information Science, 1331, Supercomputing, 2020, 310  crossref
    9. Victor P. Zelenov, Nikita M. Baraboshkin, Dmitry V. Khakimov, Nikita V. Muravyev, Dmitry B. Meerov, Ivan A. Troyan, Tatyana S. Pivina, Alexandr V. Dzyabchenko, Ivan V. Fedyanin, “Time for quartet: the stable 3 : 1 cocrystal formulation of FTDO and BTF – a high-energy-density material”, CrystEngComm, 22:29 (2020), 4823  crossref
    10. Raza Ullah Khan, Simin Zhu, Weihua Zhu, “DFT studies on nitrogen-rich pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine–based high–energy density compounds”, J Mol Model, 25:9 (2019)  crossref
    11. Nikita M. Baraboshkin, Victor P. Zelenov, Alexandr V. Dzyabchenko, Ivan V. Fedyanin, Tatyana S. Pivina, “X-ray study and computational model of the solid solvate of [1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine 4,6-dioxide (FTDO) with benzene and ab initio crystal structure prediction of pure FTDO”, Journal of Molecular Structure, 1190 (2019), 135  crossref
    12. Raza Ullah Khan, Weihua Zhu, “Theoretical Studies on Energetic Nitrogen‐Rich Heterocyclic Substituted Derivatives of Pyrazino [2, 3‐e] [1, 2, 3, 4] Tetrazine‐1, 3‐di‐N‐oxide”, ChemistrySelect, 4:46 (2019), 13646  crossref
    13. Guanghui Song, Joseph W. Bozzelli, “Reaction pathways, kinetics and thermochemistry of the chemically-activated and stabilized primary methyl radical of methyl ethyl sulfide, CH3CH2SCH2•, with 3O2 to CH2CH3SCH2OO•”, Combustion and Flame, 204 (2019), 368  crossref
    14. Dmitry Khakimov, Victor Zelenov, Nikita Baraboshkin, Tatyana Pivina, “The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structures”, J Mol Model, 25:4 (2019)  crossref
    15. N. V. Murav'ev, K. A. Monogarov, V. E. Zarko, P. I. Kalmykov, A. N. Pivkina, “Kinetic parameters of thermal decomposition of furazano-1,2,3,4-tetrazine-1,3-dioxide and binary solution based on it”, Combustion, Explosion and Shock Waves, 55:5 (2019), 629–631  mathnet  mathnet  crossref  crossref
    16. Guanghui Song, Joseph W Bozzelli, “Reaction kinetics and thermochemistry of the chemically activated and stabilized primary ethyl radical of methyl ethyl sulfide, CH3SCH2CH2•, with O2 to CH3SCH2CH2OO•”, Int J of Chemical Kinetics, 51:8 (2019), 618  crossref
    17. Guanghui Song, Joseph W. Bozzelli, “Structures and thermochemistry of methyl ethyl sulfide and its hydroperoxides: HOOCH2SCH2CH3, CH3SCH(OOH)CH3, CH3SCH2CH2OOH, and radicals”, J of Physical Organic Chem, 31:2 (2018)  crossref
    18. Guanghui Song, Joseph W. Bozzelli, “Structural and thermochemical properties of methyl ethyl sulfide alcohols: HOCH2SCH2CH3, CH3SCH(OH)CH3, CH3SCH2CH2OH, and radicals corresponding to loss of H atom”, J of Physical Organic Chem, 31:7 (2018)  crossref
    19. Guanghui Song, Joseph W. Bozzelli, “Structural and thermochemical studies on CH3SCH2CHO, CH3CH2SCHO, CH3SC(═O)CH3, and radicals corresponding to loss of H atom”, J of Physical Organic Chem, 30:11 (2017)  crossref
    20. Marina A. Suntsova, Olga V. Dorofeeva, “Prediction of enthalpies of sublimation of high-nitrogen energetic compounds: Modified Politzer model”, Journal of Molecular Graphics and Modelling, 72 (2017), 220  crossref
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