Quantum-chemical calculation of some siloxandiol molecules for the first time is executed by method AM1 within the framework of the Mendeleev’s polymeric model. The optimized geometrical and electronic structure of this compound is received. Acid force of them is theoretically appreciated (pKa=12). It’s established, than it to relate to a class of weak H-acids (9
квантово-химический расчёт, метод AM1, силоксандиолы, кислотная сила, quantum-chemical calculation, AM1 method, siloxandiols, acid strength
1. V.A. Babkin, D.S. Andreev, A.N. Ignat'ev, S.P. Belousov, G.E. Zaikov, R.Ya. Deberdeev, O.V. Stoyanov. Geometricheskoe i elektronnoe stroenie nekotoryh siloksandiolov. Vestn. Kazan. tehnol. un-ta. T. 15. № 6, s.15-20, 2012 g.
2. A.A. Paschenko, A.A. Myasnikov. i dr. Fizicheskaya himiya silikatov. pod red. Paschenko A. A. - M.: Vyssh.shk. 1986 g. s.368.
3. M.W. Shmidt, K.K. Baldrosge, J.A. Elbert, M.S. Gordon, and anothers General Atomic and Molecular Electronic Structure Systems. J. Comput. Chem. №14. R. 1347-1363, 1993/
4. B.M. Bode and M.S. Gordon. MacMolPlt: A Graphical User Interface for GAMESS. J. Molec. Graphics. №16. R. 133-138, 1998/
5. V.A. Babkin, D.S. Andreev, V.T. Fomichev, G.E. Zaikov, E.R. Muhamedzyanova. O korrelyacionnoy zavisimosti universal'nogo pokazatelya kislotnosti s maksimal'nym zaryadom na atome vodoroda N-kislot. Metod AM1. Vestn. Kazan. tehnol. un-ta, №10, s. 15-19. 2012.
6. V.A. Babkin, D.S. Andreev, O.V. Stoyanov, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly butadiena-1,3 i 2-metilbutadiena-1,3 metodom MNDO. Vestn. Kazan. tehnol. un-ta. T16, №8, s.21 -25,2013.
7. V.A. Babkin, D.S. Andreev, O.V. Stoyanov, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly pentadiena-1,3 i trans,trans-geksadiena-2,4 metodom MNDO. Vestn. Kazan. tehnol. un-ta. T16, №8, s.25 -27,2013.
8. V.A. Babkin, D.S. Andreev, O.V. Stoyanov, G.E. Zaikov. kvantovo-himicheskiy raschet molekuly 2-fenilbutadiena-1,3 i 1-fenil-4-metilbutadiena-1,3 metodom MNDO. Vestn. Kazan. tehnol. un-ta. T16, №8, s.38-41, 2013.
9. V.A. Babkin, D.S. Andreev, O.V. Stoyanov, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly cis,trans-geksadiena-2,4 i cis,cis-geksadiena-2,4 metodom MNDO. Vestn. Kazan. tehnol. un-ta. T16, №9, s.7-9, 2013.
10. V.A. Babkin, D.S. Andreev, O.V. Stoyanov, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly trans-2-metilpentadiena-1,3 i trans-3-metilpentadiena-1,3 metodom MNDO. Vestn. Kazan. tehnol. un-ta. T16, №9, s.9-11, 2013.
11. V.A. Babkin, A.V. Ignatov, O.V. Stoyanov, G.E. Zaikov. Kvantovo-himicheskiy raschet nekotoryh monomerov kationnoy polimerizacii s malymi ciklami. Vestn. Kazan. tehnol. un-ta. T16, №4, s.21-22, 2013.
12. V.A. Babkin, D.S. Andreev, A.V. Ignatov, O.V. Stoyanov, G.E. Zaikov. Kvantovo-himicheskoe izuchenie mehanizma protonirovaniya 4,4-dimetilpentena-1 metodom MNDO. Vestn. Kazan. tehnol. un-ta. T16, №4, s.23-25,2013.
13. V.A. Babkin, A.V. Ignatov, D.S. Andreev, O.V. Stoyanov, G.E. Zaikov. O teoreticheskoy ocenke kislotnoy sily indenov, kak H-kislot. Vestn. Kazan. tehnol. un-ta. T16, №5, s.13-15, 2013.
