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Theoretical estimation of the sublimation enthalpy of azoles

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Abstract

The crystal structures of number of azoles were modeled using the quantum chemical and Atom-Atom potential methods. The crystal packing was carried out by the local minimization of the crystal structure in the experimental space group, for which purpose the energy of the crystalline lattice was described by a set of van der Waals interactions in the form of the Buckingham 6-exp potential and Coulomb electrostatic interactions. The enthalpies of sublimation of the calculated and experimental crystals are satisfactorily consistent. The prediction for the compounds with earlier unknown enthalpies of sublimation was performed on the basis of the obtained data.

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References

  1. V. I. Pepekin, Russ. J. Phys. Chem. B, 2010, 4, 954; DOI: https://doi.org/10.1134/s1990793110060138.

    Article  Google Scholar 

  2. T. S. Kon’kova, E. A. Miroshnichenko, A. B. Vorob’ev, Yu. N. Matyushin, T. K. Shkineva, I. L. Dalinger, Russ. Chem. Bull., 2016, 65, 2612; DOI: https://doi.org/10.1007/s11172-016-1626-2.

    Article  Google Scholar 

  3. A. Smirnov, D. Lempert, T. Pivina, in Energetics Science and Technology in Central Europe, Eds R. W. Armstrong, J. M. Short, R. A. Kavetsky, D. K. Anand, University of Maryland, Maryland, 2012, p. 97.

  4. S. W. Benson, Thermochemical Kinetics, John Wiley and Sons Inc., New York, 1976, 820 pp.

    Google Scholar 

  5. H. H. Cady, Estimation of the Density of Organic Explosives from the Structural Formula Unit, Report LA-7760, Los Alamos Lab., CA, 1979, 44 pp.

    Book  Google Scholar 

  6. J. R. Stine, Prediction of Crystal Densities of Organic Explosives by Group Additivity, NM: LANL, Report LA-8920, UC 45, 1981, 102 pp.

  7. D. Becker, JANNAF Combustion Meeting (26th), Vol. 2. (Pasadena, California, October 23–27, 1989), Pasadena, California, 1989.

  8. A. Smirnov, D. Lempert, T. Pivina, D. Khakimov, Eur. J. Energ. Mater., 2011, 8, 233.

    CAS  Google Scholar 

  9. A. S. Smirnov, S. P. Smirnov, T. S. Pivina, D. B. Lempert, L. K. Maslova, Russ. Chem. Bull., 2016, 65, 2315; DOI: https://doi.org/10.1007/s11172-016-1584-8.

    Article  CAS  Google Scholar 

  10. D. V. Sukhachev, T. S. Pivina, V. A. Shlyapochnikov, E. A. Petrov, V. A. Palyunin, N. S. Zefirov, Dokl. Akad. Nauk, 1993, 328, 50 [Dokl. Chem. (Engl. Transl.), 1993].

    Google Scholar 

  11. E. A. Arnautova, M. V. Zakharova, T. S. Pivina, E. A. Smolenskii, D. V. Suhachev, V. V. Shcherbukhin, Russ. Chem. Bull., 1996, 45, 2723.

    Article  Google Scholar 

  12. D. V. Sukhachev, T. S. Pivina, F. S. Volk, Propellants, Explos. Pyrotech., 1994, 19, 159.

    Article  CAS  Google Scholar 

  13. T. M. Klapötke, D. G. Piercey, J. Stierstorfer, M. Weyrauther, Propellants, Explos. Pyrotech., 2012, 37, 527; DOI: https://doi.org/10.1002/prep.201100151.

    Article  Google Scholar 

  14. D. Khakimov, I. Dalinger, T. Pivina, Comput. Theor. Chem., 2015, 1063, 24; DOI: https://doi.org/10.1016/j.comptc.2015.03.017.

    Article  CAS  Google Scholar 

  15. D. C. Sorescu, B. M. Rice, J. Phys. Chem. C, 2010, 114, 6734.

    Article  CAS  Google Scholar 

  16. M. Pakhnova, I. Kruglov, A. Yanilkin, A. Oganov, Phys. Chem. Chem. Phys. 2020, 22, 16822; DOI: https://doi.org/10.1039/D0CP03042B.

    Article  CAS  Google Scholar 

  17. A. J. Pertsin, A. I. Kitaigorodsky, J. Comput. Chem., 1987, 2, 69.

    Google Scholar 

  18. A. V. Dzyabchenko, T. S. Pivina, E. A. Arnautova, J. Mol. Struct., 1996, 378, 67; DOI: https://doi.org/10.1016/0022-2860(95)09165-3.

    CAS  Google Scholar 

  19. D. V. Khakimov, A. V. Dzyabchenko, T. S. Pivina, Russ. Chem. Bull., 2020, 69, 212; DOI: https://doi.org/10.1007/s11172-0202748-0.

    Article  CAS  Google Scholar 

  20. G. Hervé, C. Roussel, H. Graindorge, Angew. Chem., Int. Ed., 2010, 49, 3177; DOI: https://doi.org/10.1002/anie.201000764.

    Article  Google Scholar 

  21. A. I. Kazakov, L. S. Kurochkina, A. V. Nabatova, D. B. Lempert, I. L. Dalinger, A. V. Kormanov, O. V. Serushkina, A. B. Sheremetev, Dokl. Phys. Chem., 2018, 478, 15.

    Article  CAS  Google Scholar 

  22. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision D.01, Gaussian Inc., Wallingford, 2013.

    Google Scholar 

  23. A. V. Dzyabchenko, Russ. J. Phys. Chem. A, 2008, 82, 1663; DOI: https://doi.org/10.1134/S0036024408100075.

    Article  CAS  Google Scholar 

  24. D. S. Coombes, Philos. Mag. B Phys. Condens. Matter; Stat. Mech. Electron. Opt. Magn. Prop., 1996, 73, 117.

    CAS  Google Scholar 

  25. A. V. Dzyabchenko, Russ. J. Phys. Chem. A, 2008, 82, 758; DOI: https://doi.org/10.1134/S0036024408050129.

    Article  CAS  Google Scholar 

  26. R. S. Mulliken, J. Chem. Phys., 1955, 23, 2338; DOI: https://doi.org/10.1063/1.1741876.

    Article  CAS  Google Scholar 

  27. A. J. Stone, Chem. Phys. Lett., 1981, 83, 233; DOI: https://doi.org/10.1016/0009-2614(81)85452-8.

    Article  CAS  Google Scholar 

  28. A. F. Bedford, P. B. Edmondson, C. T. Mortimer, J. Chem. Soc., 1962, 2927; DOI: https://doi.org/10.1039/JR9620002927.

  29. E. A. Miroshnichenko, T. S. Kon’kova, Yu. N. Matyushin, Ya. O. Inozemtsev, A. B. Vorob’eva, A. V. Inozemtsev, Gorenie i vzryv [Combusion and Explosion], 2012, 5, 291 (in Russian).

    Google Scholar 

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Authors and Affiliations

  1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 119991, Moscow, Russian Federation

    N. M. Baraboshkin, A.-M. Stratulat & T. S. Pivina

  2. D. I. Mendeleev University of Chemical Technology of Russia, 9 Miusskaya pl., 125047, Moscow, Russian Federation

    A.-M. Stratulat

Authors
  1. N. M. Baraboshkin
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  2. A.-M. Stratulat
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  3. T. S. Pivina
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Correspondence to N. M. Baraboshkin.

Additional information

Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1893–1899, October, 2021.

This work was carried out using resources of the MVS-100K supercomputer at the Interdepartmental Supercomputer Center of the Russian Academy of Sciences.

This paper does not contain descriptions of studies on animals or humans.

The authors declare no competing interests.

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Baraboshkin, N.M., Stratulat, AM. & Pivina, T.S. Theoretical estimation of the sublimation enthalpy of azoles. Russ Chem Bull 70, 1893–1899 (2021). https://doi.org/10.1007/s11172-021-3293-1

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  • DOI: https://doi.org/10.1007/s11172-021-3293-1

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