Qualitative estimation of the dependence of the number of energetic compounds on their oxygen coefficient |
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| Authors: | I M Krukovskii M S Molchanova A V Evtushenko V A Shlyapochnikov |
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| Institution: | (1) Higher Chemical College, Russian Academy of Sciences, 9 Miusskaya pl., 125820 Moscow, Russian Federation;(2) N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 47 Leninsky prosp., 117913 Moscow, Russian Federation |
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| Abstract: | The ratio between the numbers of structural formulas of C,H,N,O-containing energetic compounds belonging to the classes of
fuels (low values of the oxygen coefficientA), explosives (mediumA), and oxidants (highA values) was studied by a computer generation procedure. The number of the theoretically possible structural formulas was
found to decrease rapidly on going from fuels to explosives and then to oxidants; this observation agrees with the data on
the numbers of various energetic compounds currently used and proposed. The strategy of the search for new compounds with
the specified properties is described in brief, and its applicability to the search for explosives and oxidants with a small
(up to 12) number of atoms in a molecule is evaluated.
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1304–1310, July, 1998. |
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| Keywords: | energetic compounds oxygen coefficient molecular formula computer generation structural constraints |
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