Analyzed the influence of structural factors on the activation energy of the radical decomposition of aromatic nitro compounds. The main factor in the reduction of the bond length C-NO 2 and the increase in its dissociation energy is the direct polar conjugation donor substituents with acceptor.
квантово-химический расчет, ароматические нитросоединения, прямое полярное сопряжение, quantum-chemical calculation, aromatic nitro compounds, direct polar conjugation
1. G.B. Manelis, G.M. Nazin, Yu.I. Rubcov, V.A. Strunin, Termicheskoe razlozhenie i gorenie vzryvchatyh veschestv i porohov. Moskva, Nauka, 1996, 222 s.
2. G.M. Hrapkovskiy, G.N. Marchenko, A.G. Shamov, Vliyanie molekulyarnoy struktury na kineticheskie parametry monomolekulyarnogo raspada C- i O-nitrosoedineniy. Kazan', Fen, 1997, 224 s.
3. T.F. Shamsutdinov, D.V. Chachkov, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 1-2, 37-44 (2002).
4. E.V. Ogurcova, E.A. Mazilov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 3, 12-18 (2008).
5. T.F. Shamsutdinov, D.V. Chachkov, A.G. Shamov, G.M. Hrapkovskiy, Izvestiya vuzov. Himiya i himicheskaya tehnologiya, 49, 9, 38-40 (2006).
6. G.M. Hrapkovskiy, A.G. Shamov, G.A. Shamov, V.A. Shlyapochnikov, Rossiyskiy himicheskiy zhurnal. Zhurnal RHO im. D.I. Mendeleeva, 42, 4, 478 (1997).
7. G.M. Hrapkovskiy, D.V. Chachkov, E.V. Nikolaeva, E.I. Kondrat'eva, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 1, 11-20 (2007).
8. A.F. Shamsutdinov, T.F. Shamsutdinov, D.V. Chachkov, A.G. Shamov, G.M. Khrapkovskii, International Journal of Quantum Chemistry, 107, 13, 2343-2352 (2007).
9. G.G. Garifzianova, R.V. Tsyshevskii, A.G. Shamov, G.M. Khrapkovskii, International Journal of Quantum Chemistry, 107, 13, 2489-2493 (2007).
10. G.M. Khrapkovskii, A.G. Shamov, G.A. Shamov, V.A. Schlyapochnikov, Russian Chemical Bulletin, 50, 6, 952-957 (2001).
11. A.F. Shamsutdinov, D.V. Chachkov, T.F. Shamsutdinov, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 2, 31-36 (2004).
12. T.F. Shamsutdinov, D.V. Chachkov, E.V. Nikolaeva, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 2, 27-33 (2003).
13. G.M. Khrapkovskii, R.V. Tsyshevsky, D.V. Chachkov, D.L. Egorov, A.G. Shamov, THEOCHEM, 958, 1-6 (2010).
14. G.M. Khrapkovskii, A.G. Shamov, R.V. Tsyshevsky, D.V. Chachkov, D.L. Egorov, I.V. Aristov, Computational and Theoretical Chemistry, 966, 265-271 (2011).
15. I. V. Aristov, R. V. Cyshevskiy, D. L. Egorov, G. M. Hrapkovskiy, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 23, 7-11 (2011).
16. D.D. Sharipov, D.L. Egorov, D.V. Chachkov, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 7, 45-53 (2010).
17. D.D. Sharipov, D.L. Egorov, E.V. Nikolaeva, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 9, 34-40 (2010).
18. G.M. Hrapkovskiy, E.A. Ermakova, V.P. Rafeev, Izv. A.N. Ser.him., 10, 2118-2124 (1994).
19. G.M. Hrapkovskiy, A.G. Shamov, E.V. Nikolaeva, D.V. Chachkov, Uspehi himii, 78, 10, 980-1021 (2009).
20. D.V. Chachkov, E.V. Nikolaeva, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 13, 17-24 (2011).
21. V.A. Pal'm, Vvedenie v teoreticheskuyu organicheskuyu himiyu. Moskva, Vysshaya shkola, 1974, 185 s.