For the first time it is researched of classical quantum chemical method MNDO of modeling mechanism protonizataion of butene-1 – monomer of cationic polymerization. Showing, that he considerate some self usual mechanism connection proton to olefin corresponding Morkovnikov’s rule. Reaction exothermic and carry without a barrier character. Prize energy in result of reaction – 551 kDg/mol. Theoretical estimation of affinity proton to butene-1 – 597 kDg/mol.
механизм протонирования, метод MNDO, бутен-1, правило Марковникова, mechanism protonizataion, method MNDO, butene-1, Markovnikov's rule
1. Kennedi, Dzh. Kationnaya polimerizaciya olefinov / Dzh. Kennedi. - M., 1978. - 431 s.
2. Sangalov, Yu. A. Polimery i sopolimery 4-metilpentena-1 / Yu. A. Sangalov, K. S. Minsker. - Ufa, 2001. - 381.
3. Babkin V.A., Zaikov G.E., Minsker K.S. Kvantovohimicheskiy aspekt kationnoy polimerizacii olefinov, 1996, g. Ufa, 182s.
4. Shmidt, M.W. J. Comput. Chem. / M. W. Shmidt, M. S. Gordon [and another]. - 1993. - 14. - P. 1347-1363.
5. Bode, B. M. J. Mol. Graphics Mod / B. M. Bode, M. S. Gordon. - 1998. -6. - P.133-138.
6. Babkin V.A. and others/ Oxidation communication, 21, №4, 1998, pp 454-460.
7. Babkin V.A., Medvedeva K.S., Belousov S.P., Stoyanova L.F., Zaikov G.E., Harlampidi H.E., Stoyanov O.V. Kvantovo-himicheskiy raschet metodom MNDO i ocenka kislotnoy sily nekotoryh stirolov //Vestnik Kazanskogo tehnologicheskogo universiteta. T. 15, №5, s. 7-12
8. Babkin V.A., Belozerov, S.A., Zaikov G.E., Stoyanov O.V., Sof'ina S.Yu. Kvantovo-himicheskiy raschet nekotoryh molekul proizvodnyh indena metodom MNDO //Vestnik Kazanskogo tehnologicheskogo universiteta. T T. 15, №5, s. 15-17
9. Babkin V.A., Andreev D.S., Ignat'ev A.N., Belousov S.P., Zaikov G.E., Deberdeev R.Ya., Stoyanov O.V. Geometricheskoe i elektronnoe stroenie nekotoryh siloksandiolov //Vestnik Kazanskogo tehnologicheskogo universiteta. T T. 15, №6 s. 15-20
10. Babkin V.A., Belozerov S.A., Zaikov G.E., Sof'ina S.Yu. Kvantovo-himicheskiy raschet nekotoryh soedineniy s malymi ciklami metodom MNDO //Vestnik Kazanskogo tehnologicheskogo universiteta. T T. 15, №6, s. 20-23
11. Babkin V.A., Andreev D.S., Zaikov G.E., Yarullin A.F. Kvantovo-himicheskiy raschet nekotoryh molekul zhidkih kristallov metodom MNDO i AB INITIO //Vestnik Kazanskogo tehnologicheskogo universiteta. T T. 15, №8, s. 103-115
12. Babkin V.A., Sivovolov D.V., Yarullin A.F., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly 1,1-dihlor-2,2,3-trimetil-ciklopropana metodom MNDO //Vestnik Kazanskogo tehnologicheskogo universiteta. T T. 15, №10, s. 106-108
13. Babkin V.A., Sivovolov D.V., Rusanova S.N., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly fenilciklopropana metodom MNDO. g. Kazan'. «Vestnik» Kazanskogo tehnologicheskogo universiteta. T. 15, №11, s. 22-24
14. Babkin V.A., Belozerov V.A., Yarullin A.F., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly 13,13-dibrombiciklo [10,1,0] tridekana metodom MNDO //Vestnik Kazanskogo tehnologicheskogo universiteta. T T. 15, №13, s. 105-106
15. Babkin V.A., Serebryakova A.S., Zaikov G.E., Yarullin A.F. Kvantovo-himicheskiy raschet molekuly D-limonena metodom MNDO. g. Kazan'. «Vestnik» Kazanskogo tehnologicheskogo universiteta. T. 15, №13, s. 107-108
16. Babkin V.A., Zabaznov D.E., Zaikov G.E., Sof'ina S.Yu. Kvantovo-himicheskiy raschet molekuly izopropilciklobutana metodom MNDO //Vestnik Kazanskogo tehnologicheskogo universiteta. T T. 15, №13, s. 119-120
17. Babkin V.A., Artemova Yu.S., Zaikov G.E., Yarullin A.F. Kvantovo-himicheskiy raschet molekuly metilenciklododekana metodom MNDO //Vestnik Kazanskogo tehnologicheskogo universiteta. T T. 15, №13, s. 121-122
18. Babkin V.A., Trifonov V.V., Rusanova S.N., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly p-alliloksistirola metodom MNDO //Vestnik Kazanskogo tehnologicheskogo universiteta. T T. 15, №13, s. 166-167
19. Babkin V.A., Andreev D.S., Titova E.S., Potapov S.S., Sangalov Yu.A. Kvantovo-himicheskiy raschet izoolefinov i dienov.g.Volgograd,Izd-vo VolGU,2011g.,71s.
20. Babkin V.A., Andreev D.S., Titova E.S., Dmitriev V.U., Fomichev V.T., Zaikov G.E. Theoretical Estimation of Acidic Force of Linear Olefins of Cationic Polymerization. Nova Publisher.New York 2011.,65r.
21. Babkin V.A., Dmitriev V.Yu., Savin G.A., Zaikov G.E., Rahimov A.I. Kvantovo-himicheskie aspekty mehanizma acilirovaniya biciklofosfitov hlorangidridami karbonovyh kislot. g.Volgograd, Izd-vo VolGU, 2011g.,91s.
22. Babkin V.A., Andreev D.S., Fomichev V.T., Dmitriev V.Yu. Kvantovo-himicheskiy raschet lineynyh i razvetvlennyh monomerov kationnoy polimerizacii. g.Volgograd, izd-vo VolgGU,2011g.,65s.
23. Babkin V.A., Andreev D.S., Titova E.S., Sangalov Yu.A., Denisov A.A. Kvantovo-himicheskiy raschet aliciklicheskih olefinov i ih proizvodnyh. g. Volgograd, izd-vo VolgGU, 2012g.,100s.
24. Vabkin V.A., Zaikov G.E. Nobel laureats and nanotechnologgy of the applaed quantum chemistry. USA.New-York. Nova Science Publisher. 2010.rp.351.
