With using B3LYP/6-31G(d,p) method are calculated enthalpy of formation hydroxynitrobenzene, radicals formed when disconnected C-OH and the dissociation energy of this bond. The observed behaviors are analyzed.
квантово-химический расчет, нитрофенол, энергия диссоциации, quantum-chemical calculation, nitrophenol, dissociation energy
1. G.M. Khrapkovskii, A.G. Shamov, E.V. Nikolaeva, D.V. Chachkov, Russian Chemical Reviews, 78, 10, 903-943 (2009).
2. L.P. Smirnov, Uspehi himii, 79, 5, 466-483 (2010).
3. V.L. Korolev, T.S. Pivina, A.A. Porollo, T.V. Petuhova, A.B. Sheremetev, V.P. Ivshin, Uspehi himii, 78, 10, 1022-1047 (2009).
4. D.D. Sharipov, D.L. Egorov, E.V. Nikolaeva, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 10, 34-39 (2010).
5. D.L. Egorov, G.M. Hrapkovskiy, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 10, 18-21 (2010).
6. D.L. Egorov, E.A. Mazilov, E.V. Ogurcova, T.F. Shamsutdinov, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 13, 12-16 (2011).
7. D.V. Chachkov, D.L. Egorov, E.V. Nikolaeva, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 9, 44-49 (2010).
8. I.V. Aristov, D.L. Egorov, A.G. Shamov, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 1, 7-10 (2011).
9. G.M. Khrapkovskii, T.F. Shamsutdinov, D.V. Chachkov, A.G. Shamov, Computational and Theoretical Chemistry, 686, 1-3, 185-192 (2004).
10. G.M. Khrapkovskii, A.G. Shamov, R.V. Tsyshevsky, D.V. Chachkov, D.L. Egorov, I.V. Aristov, Computational and Theoretical Chemistry, 966, 1-3, 265-271 (2011).
11. T.F. Shamsutdinov, D.V. Chachkov, A.G. Shamov, G.M. Hrapkovskiy, Izvestiya vysshih uchebnyh zavedeniy. Seriya: Himiya i himicheskaya tehnologiya, 49, 9, 38-40 (2006).
12. V.A. Koroban, Yu.Ya. Maksimov, Kinetika i kataliz, 31, 4, 775-779 (1990).
13. Yu.Ya. Maksimov, G.I. Egorycheva, Kinetika i kataliz, 12, 4, 811-826 (1971).
14. V.G. Matveev, V.V. Dubihin, G.M. Nazin. Izv. AN SSSR. Ser. him., 4, 776-782, (1975).
15. 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.
16. G.M. Hrapkovskiy, D.V. Chachkov, E.V. Nikolaeva, E.I. Kondrat'eva, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 1, 11-20 (2007).
17. G.M. Hrapkovskiy, A.G. Shamov, G.A. Shamov, V.A. Shlyapochnikov, Zhurnal organicheskoy himii, 35, 6, 891-901 (1999).
18. D.D. Sharipov, D.L. Egorov, D.V. Chachkov, A.G. Shamov, G.M. Hrapkovskiy, ZhOH, 81, 11, 1822-1836 (2011).
19. G.M. Hrapkovskiy, E.A. Ermakova, V.A. Rafeev, Izv. AN SSSR. Ser. him., 2, 2118-2122 (1994).
20. G.M. Hrapkovskiy, A.G. Shamov, A.A. Levin, Yu.A. Pankrushev, T.S. Pivina, S.S. Novikov, Izv. AN SSSR. Ser. him., 10, 2317-2322 (1975).
21. G.G. Garifzyanova, G.M. Hrapkovskiy, Vestnik Kazanskogo tehnologicheskogo universiteta, 1, 7-11 (2009).
22. G.M. Hrapkovskiy, D.L. Egorov, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 21, 7-9 (2013).
23. G.M. Hrapkovskiy, D.L. Egorov, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 21, 20-23 (2013).
24. G.M. Hrapkovskiy, D.L. Egorov, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 22, 7-9 (2013).
25. G.M. Hrapkovskiy, D.L. Egorov, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 22, 13-16 (2013).
26. G.M. Hrapkovskiy, D.L. Egorov, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 24, 7-10 (2013).
27. G.M. Hrapkovskiy, D.L. Egorov, A.G. Shamov, Vestnik Kazanskogo tehnologicheskogo universiteta, 2, 7-9 (2014).
28. Gaussian 09, Revision A.01, M. J. Frisch, ..., J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
29. V.A. Pal'm. Teoreticheskie osnovy organicheskoy himii. Moskva, Vysshaya shkola, 1974, 448 s.
