Yaroslavl, Yaroslavl, Russian Federation
Yaroslavl, Yaroslavl, Russian Federation
In order to study the role of N- hydroxyphthalimide the oxidation of ethylbenzene and cumene to hydroperoxide to the quantum-chemical density functional theory DFT B3LYP/6-31** using Firefly software system was designed to initiate the reaction enthalpy, the reaction of hydrogen atom abstraction from the hydrocarbon radical of N-oksiphthalimide and the reaction of N-hydroxyphthalimide with peroxide radicals studied hydrocarbons.
этилбензол, изопропилбензол, циклогексилбензол, жидкофазное окисление, N-гидроксифталимид, ethylbenzene, isopropylbenzene, cyclohexylbenzene, liquid-phase oxidation, N-hydroxyphthalimide
1. Lebedev, N.N. Himiya i tehnologiya osnovnogo organicheskogo i neftehimicheskogo sinteza / N.N.Lebedev. - M.: Himiya, 1975. - 592s.
2. Koshel', G.N. Intensifikaciya processa okisleniya etilbenzola / E.V. Smirnova, E.A. Kurganova, V.V. Plahtinskiy, A.A. Shetnev, S.G. Koshel', O.A. Danilova // «Himicheskaya tehnologiya». - 2009. - T. 10. - № 12. - S. 719 - 722.
3. Koshel', G.N. Intensifikaciya processa okisleniya izopropilbenzola / E.V. Smirnova, E.A. Kurganova, I.D. Ekimova, N.V. Lebedeva, S.G. Koshel', V.V. Plahtinskiy // «Kataliz v promyshlennosti». - 2010. - № 3. - S. 26 - 29.
4. Levine, I.A. Quantum Chemistry. 5-th ed / I.A. Levine. - New Jersey, Upper Sadle River: Prentice-Hall, 2000. - 740p.
5. Alex A. Granovsky, Firefly version 7.1.G. [Elektronnyy resurs]: Rezhim dostupa: http://classic.chem.msu.su/gran/gamess/index.html
6. Computational Chemistry Comparison and Benchmark DataBase. [Elektronnyy resurs]: Rezhim dostupa: http://cccbdb.nist.gov/
7. Emanuel', N.M. Cepnye reakcii okisleniya uglevodorodov v zhidkoy faze / E.T. Denisov, Z.K. Mayzue. - M.: Nauka, 1965. - 375s.
8. Papulov, Yu.G. Termohimicheskaya kinetika radikal'nyh reakciy: matematicheskoe modelirovanie / Yu.G. Papulov, D.R. Papulova, M.G. Vinogradova, A.I. Pavlova // Vestnik Kazanskogo tehnologicheskogo universiteta. - 2010. - №1. - S. 124-127.
9. Manuyko, G.V. Modelirovanie periodicheskogo processa polimerizacii butadiena na modificirovannom litievom katalizatore s uchetom izmeneniya ego aktivnosti / G.V. Manuyko, G.A. Aminova, G.S. D'yakonov, V.V. Bronskaya, A.I. Ismagilova, E.I. Salahova, I.O. Antonova // Vestnik Kazanskogo tehnologicheskogo universiteta. - 2012. - №1. - S. 76-81.
