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Estimation of activation energies of thermal decomposition of nitro compounds based on structural descriptors

  • Physical Chemistry
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Russian Chemical Bulletin Aims and scope

Abstract

The structure-property correlation equations for the activation energies of thermal decomposition of nitro compounds in the gaseous phase were obtained based on structural descriptors. The equations were constructed using the BIBIGON computing program system for the data base, which consists of 90 nitro compounds belonging to various chemical classes; the correlation coefficientR is 0.986.

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References

  1. G. P. Sharnin, V. V. Zverev, I. Sh. Saifillin, I. S. Gaizin, I. F. Falyakhov, and V. V. Dubikhin,Izv. Akad. Nauk SSSR, Ser. Khim., 1981, 521 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1981,30, 368 (Engl. Transi.)].

  2. V. G. Matveev,Kinetika i mekhanizm termicheskogo razlozheniya aromaticheskikh soedinenii v gazovoi faze [Kinetics and Mechanism of Thermal Decomposition of Organic Compounds in the Gaseous Phase], Ph. D. Thesis, Institute of Chemical Physics in Chernogolovka, Russian Academy of Sciences, Chernogolovka, 1978 (in Russian).

    Google Scholar 

  3. V. G. Matveev, V. V. Dubikhin, and G. M. Nazin,Izv. Akad. Nauk SSSR, Ser. Khim., 1978, 783 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1978,27, 675 (Engl. Transl.)].

    Google Scholar 

  4. V. G. Matveev, V. V. Dubikhin, and G. M. Nazin,Kinet. Katal., 1976,17, 280 [Kinet. Catal., 1976,17 (Engl. Transl.)].

    Google Scholar 

  5. V. N. Grebennikov, V. N. Erashko, G. M. Nazin, A. V. Sultanov, and S. A. Shevelev,Izv. Akad. Nauk SSSR, Ser. Khim., 1977, 310 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1977,26, 273 (Engl. Transl.)].

    Google Scholar 

  6. F. I. Dubovitskii, G. B. Manelis, and L. P. Smirnov,Zh. Fiz. Khim., 1961,35, 521 [Russ. J. Phys. Chem., 1961,35 (Engl. Transl.)].

    Google Scholar 

  7. G. M. Nazin and G. B. Manelis,Izv. Akad. Nauk SSSR, Ser. Khim., 1972, 811 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1972,21 (Engl. Transl.)].

    Google Scholar 

  8. G. M. Nazin, G. B. Manelis, and F. I. Dubovitskii,Usp. Khim., 1968,37, 1443 [Russ. Chem. Rev., 1968,37 (Engl. Transl.)].

    Google Scholar 

  9. G. M. Nazin, G. B. Manelis, and F. I. Dubovitskii,Izv. Akad. Nauk SSSR, Ser. Khim., 1971, 1239 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1971,20, 1147 (Engl. Transi.)].

    Google Scholar 

  10. A. Appin, O. Todes, and Yu. Khariton,Zh. Fiz. Khim., 1936,8, 866 (in Russian).

    Google Scholar 

  11. V. V. Zverev, I. Sh. Saifullin, and G. P. Sharnin,Izv. Akad. Nauk SSSR, Ser. Khim., 1978, 313 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1978,27, 269 (Engl. Transl.)].

  12. K. K. Andreev,Termicheskoe razlozhenie i gorenie vzryvchatykh veshchestv [Thermal Decomposition and Combustion of Explosives], Nauka, Moscow, 1966, 312 pp. (in Russian).

    Google Scholar 

  13. V. I. Vedeneev and A. A. Kibkalo,Konstanty skorosti gazofaznykh monomolekulyarnykh reaktsii [Rate Constants for Gas-Phase Monomolecular Reactions], Nauka, Moscow, 1972, 164 pp. (in Russian).

    Google Scholar 

  14. K. K. Andreev, A. P. Glazukhova, N. D. Maurina, and B. S. Svetlov,Zh. Fiz. Khim., 1958,32, 1726 [Russ. J. Phys. Chem., 1958,32 (Engl. Transl.)].

    Google Scholar 

  15. F. I. Dubovitskii and B. L. Korsunskii,Usp. Khim., 1981,50, 1828 [Russ. Chem. Rev., 1981,50 (Engl. Transl.)].

    Google Scholar 

  16. V. I. Minkin, B. Ya. Simkin, and R. M. Minyaev,Kvantovaya khimiya organicheskikh soedinenii. Mekhanizmy reaktsii [Quantum Chemistry of Organic Compounds: Reaction Mechanisms], Khimiya, Moscow, 1986, 248 pp. (in Russian).

    Google Scholar 

  17. T. S. Pivina, D. V. Sukhachev, L. K. Maslova, V. A. Shlyapochnikov, and N. S. Zefirov,Dokl. Akad. Nauk, 1993,330, 468 [Dokl. Chem., 1993,330 (Engl. Transl.)].

    Google Scholar 

  18. M. I. Kumskov, L. A. Ponomareva, E. A. Smolenskii, D. F. Mityushev, and N. S. Zefirov,Izv. Akad. Nauk, Ser. Khim., 1994, 1391 [Russ. Chem. Bull., 1994,43, 1317 (Engl. Transl.)].

    Google Scholar 

  19. I. V. Stankevich,Grafy v strukturnoi khimii [Graphs in Structural Chemistry], inPrimenenie teorii grafov v khimii [Application of the Theory of Graphs in Chemistry], Eds. N. S. Zefirov and S. N. Kuchanov, Nauka, Novosibirsk, 1988, 7 (in Russian).

    Google Scholar 

  20. B. L. Korsunskii, G. V. Sitonin, B. S. Fedorov, and F. I. Dubovitskii,Izv. Akad. Nauk SSSR, Ser. Khim., 1989, 790 [Bull. Acad. Sci. USSR, Div. Chem. Sci., 1989,38, 710 (Engl. Transl.)].

    Google Scholar 

  21. N. S. Zefirov, M. I. Kumskov, L. A. Ponomareva, D. F. Mityushev, and E. A. Smolenskii,Tez. dokl. IX Vsesoyuzkonfer, po khimicheskol informatike [Abstract of Papers, IX All-Union Conf. on Chemical Informatics], Chernogolovka, 1992, 159 (in Russian).

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Authors and Affiliations

  1. N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 117913, Moscow, USSR

    M. I. Kumskov, S. E. Peshkova, L. A. Ponomareva & K. I. Rezchikova

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  1. M. I. Kumskov
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  2. S. E. Peshkova
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  3. L. A. Ponomareva
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  4. K. I. Rezchikova
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Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1942–1945, August, 1996.

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Kumskov, M.I., Peshkova, S.E., Ponomareva, L.A. et al. Estimation of activation energies of thermal decomposition of nitro compounds based on structural descriptors. Russ Chem Bull 45, 1840–1843 (1996). https://doi.org/10.1007/BF01457760

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  • DOI: https://doi.org/10.1007/BF01457760

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