For the first time it is executed quantum chemical calculation of the molecules of some dimethylpentadienes, in particular 1,2-dimethylcyclopentodiene, 2,3-dimethylcyclopentadiene and 1,3-dimethylcyclopentodiene method AB INITIO in basis 6-311G** with optimization of geometry on all parameters. The optimized geometrical and electronic structure of these connections is received. Acid forces of 1,2-dimethylcyclopentodiene, 2,3-dimethylcyclopentadiene and 1,3-dimethylcyclopentodiene are theoretically appreciated. It is established, that it to relate to a class of very weak H-acids (pKa=+33, +34, +34 where pKa-universal index of acidity).
квантово-химический расчет, метод AB INITIO, 1,2-диметилциклопентадиен, 2,3-диметилциклопентадиен, 1,3-диметилциклопентадиен, кислотная сила, quantum chemical calculation, method AB INITIO, 1,2-dimethylcyclopentodiene, 2,3-dimethylcyclopentadiene, 1,3-dimethylcyclopentodiene, acid strength
1. Aso C., Ohara O.,ibid., 127, 78 (1969).
2. Kennedi, Dzh. Kationnaya polimerizaciya olefinov / Dzh. Kennedi. - M., 1978. - 431 s
3. M.W.Shmidt, K.K.Baldrosge, J.A. Elbert, M.S. Gordon, J.H. Enseh, S.Koseki, N.Matsvnaga., K.A. Nguyen, S. J. SU, andanothers. J. Comput. Chem.14, 1347-1363, (1993).
4. Bode, B. M. and Gordon, M. S. J. Mol. Graphics Mod., 16, 1998, 133-138.
5. Babkin V.A., Fedunov R.G., Minsker K.S. and anothers. Oxidation communication, 2002, №1, 25, 21-47.
6. Babkin V.A., Dmitriev V.Yu., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly α-glyukozy metodom AB INITIO. V sb.: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem Babkin V.A. Pod redakciey Babkina V.A. Volgograd, 2010. S. 16-18.
7. Babkin V.A., Dmitriev V.Yu., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii buten-2. V sb.: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem Babkin V.A. Pod redakciey Babkina V.A. Volgograd, 2010. S. 69-71.
8. Babkin V.A., Andreev D.S. Kvantovo-himicheskiy raschet molekuly 1-indenilindena metodom AB INITIO. V sbornike: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem Babkin V.A. Pod redakciey Babkina V.A. Volgograd, 2010. S. 191-193.
9. 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 Kazan. tehnol. un-ta. 2012. T. 15. № 8. S. 103-114.
10. Babkin V.A., Andreev D.S., Minsker K.S., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly ionola-antioksidanta polimerov metodom AB INITIO. V sb.: Social'no-ekonomicheskie i tehnologicheskie problemy razvitiya stroitel'nogo kompleksa regiona Nauka. Praktika. Obrazovanie. Volgograd, 2011. S. 237-241.
11. Babkin V.A., Andreev D.S., Dmitriev V.Yu., Temnikova N.E., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly biciklo[6,1,0]nonana metodom AB INITIO // Vestnik Kazan. tehnol. un-ta. 2012. T. 15. № 13. S. 115-116.
12. Babkin V.A., Dmitriev V.Yu., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly perekisi vodoroda metodom AB INITIO. V sbornike: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem Babkin V.A. Pod redakciey Babkina V.A. Volgograd, 2010. S. 62-64.
13. Babkin V.A., Dmitriev V.Yu., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii geksen-1. V sbornike: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem Babkin V.A. Pod redakciey Babkina V.A. Volgograd, 2010. S. 71-73.
14. Babkin V.A., Dmitriev V.Yu., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii gepten-1. V sb.: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem Babkin V.A. Pod red. Babkina V.A. Volgograd, 2010. S. 73-75.
15. Babkin V.A., Dmitriev V.Yu., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii deken-1. V sb.: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem Babkin V.A. Pod red. Babkina V.A. Volgograd, 2010. S. 75-78.
16. Babkin V.A., Dmitriev V.Yu., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii nonen-1. V sb.: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem Babkin V.A. Pod redakciey Babkina V.A. Volgograd, 2010. S. 78-81.
17. Babkin V.A., Dmitriev V.Yu., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii okten-1. V sb.: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem Babkin V.A. Pod redakciey Babkina V.A. Volgograd, 2010. S. 81-83.
18. Babkin V.A., Andreev D.S. Teoreticheskaya ocenka kislotnoy sily nekotoryh molekul zhidkih kristallov. V sb.: Social'no-ekonomicheskie i tehnologicheskie problemy razvitiya stroitel'nogo kompleksa regiona Nauka. Praktika. Obrazovanie. Volgograd, 2011. S. 241-243.
19. V.A. Babkin, D. S. Andreev, E. S. Titova, V.U. Dmitriev, V.T. Fomichev, G. E. Zaikov. Theoretical Estimation of Acidic Force of Linear Olefins of Cationic Polymerization. Nova Publisher.New York 2011.,65r.
20. 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.
21. V.A. Babkin, D.S. Andreev, V.T. Fomichev, V.Yu. Dmitriev. Kvantovo-himicheskiy raschet lineynyh i razvetvlennyh monomerov kationnoy polimerizacii. g.Volgograd, izd-vo VolgGU,2011g.,65s.
22. 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.
23. Vabkin V.A., Zaikov G.E. Nobel laureats and nanotechnologgy of the applaed quantum chemistry. USA.New-York. Nova Science Publisher. 2010.rp.351
24. Babkin V. A., Andreev D. S., Savchenko O. V., Rusanova S. N., Zaikov G. E. Kvantovo-himicheskiy raschet molekuly biciklo[3, 1, 0]geksana metodom AB INITIO // Vestnik Kazan. tehnol. un-ta. 2012, №13, S. 109-110
25. Babkin V. A., Andreev D. S, Savchenko O. V., Rusanova S. N., Zaikov G. E. Kvantovo-himicheskiy raschet molekuly biciklo[4, 1, 0]geptana metodom AB INITIO // Vestnik Kazan. tehnol. un-ta. 2012, №13, S. 111-112
26. Babkin V. A., Andreev D. S., Karpushova S. E., Rusanova S. N., Zaikov G. E. Kvantovo-himicheskiy raschet molekuly biciklo[5, 1, 0]oktana metodom AB INITIO // Vestnik Kazan. tehnol. un-ta. 2012, №13, S. 113-114
27. Babkin V. A., Andreev D. S., Dmitriev V. Yu., Temnikova N. E., Zaikov G. E. Kvantovo-himicheskiy raschet molekuly biciklo[6, 1, 0]nonana metodom AB INITIO // Vestnik Kazan. tehnol. un-ta. 2012, №13, s. 115-116
28. Babkin V. A., Andreev D. S., Titova E. S., Kameneva I. Yu., Rahimov A. I., Zaikov G. E., Kuznecova L. E. Kvantovo-himicheskiy raschet molekuly 2-metiltio-4-diftormetoksipirimidina metodom AB INITIO // Vestnik Kazan. tehnol. un-ta. 2012, T.15, №14, S. 11-14.
29. Babkin V. A., Andreev D. S., Titova E. S., Kameneva I. Yu., Rahimov A. I., Zaikov G. E., Kuznecova L. E. Kvantovo-himicheskiy raschet nekotoryh ftorsoderzhaschih pirimidinov metodom AB INITIO // Vestnik Kazan. tehnol. un-ta. 2012, T.15, №14, S. 14-16.
30. Babkin V.A., Andreev D.S., Shesterkin V.D., Stoyanov O.V., Zaikov G.E. Kvantovo-himicheskiy raschet molekuly p-metoksiallilbenzola i 3-fenilbutena-1 metodom AB INITIO // Vestnik Kazan. tehnol. un-ta. 2013, T.16, №3, S.9-11.
31. V.A.Babkin, D.S. Andreev, E.S. Titova,S.S. Potapov, Yu.A.Sangalov. Kvantovo-himicheskiy raschet izoolefinov i dienov. g.Volgograd, Izd-vo VolGU, 2011, 71s.
