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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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.)].
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).
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.)].
V. G. Matveev, V. V. Dubikhin, and G. M. Nazin,Kinet. Katal., 1976,17, 280 [Kinet. Catal., 1976,17 (Engl. Transl.)].
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.)].
F. I. Dubovitskii, G. B. Manelis, and L. P. Smirnov,Zh. Fiz. Khim., 1961,35, 521 [Russ. J. Phys. Chem., 1961,35 (Engl. Transl.)].
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.)].
G. M. Nazin, G. B. Manelis, and F. I. Dubovitskii,Usp. Khim., 1968,37, 1443 [Russ. Chem. Rev., 1968,37 (Engl. Transl.)].
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.)].
A. Appin, O. Todes, and Yu. Khariton,Zh. Fiz. Khim., 1936,8, 866 (in Russian).
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.)].
K. K. Andreev,Termicheskoe razlozhenie i gorenie vzryvchatykh veshchestv [Thermal Decomposition and Combustion of Explosives], Nauka, Moscow, 1966, 312 pp. (in Russian).
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).
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.)].
F. I. Dubovitskii and B. L. Korsunskii,Usp. Khim., 1981,50, 1828 [Russ. Chem. Rev., 1981,50 (Engl. Transl.)].
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).
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.)].
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.)].
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).
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.)].
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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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