Some peculiarities of the effect of molecular structure on the activation energy of radical gas-phase decay of aromatic nitro compounds |
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| Authors: | G. M. Khrapkovskii E. A. Ermakova V. A. Rafeev |
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| Affiliation: | (1) State Scientific Research Institute of Chemical Products, 420033 Kazan;(2) Institute of Chemical Physics in Chernogolovka, Russian Academy of Sciences, 142432 Chernogolovka, Moscow Region, Russian Federation |
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| Abstract: | The relation of parameters of geometric and electronic structures to the activation energies of the radical gas-phase decomposition of nitro compounds is shown. A sufficiently simple and precise method for calculation of the activation energy is suggested.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2118–2122, December, 1994. |
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| Keywords: | aromatic nitro compounds thermal decomposition quantum chemical calculation activation energy correlation dependence |
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