For the first time it is executed quantum chemical calculation of the molecules of 1,3-di(alumoxandiol)triboratol-5 and 1-(alumoxandiol),3-siloxanol triboratol-5 method MNDO with optimization of geometry on all parameters. The optimized geometrical and electronic structures of these connections are received. Acid forces of 1,3-di(alumoxandiol)triboratol-5 and 1-(alumoxandiol),3-siloxanol triboratol-5 are theoretically appreciated. It is established, than it to relate to a class of weak H-acids.
квантово-химический расчет, метод MNDO, 1,3-ди(алюмоксандиол)триборатол-5, 1-(алюмоксандиол),3-силоксандиолтриборатол-5, кислотная сила, quantum chemical calculation, method MNDO, 1,3-di(alumoxandiol)triboratol-5, 1-(alumoxandiol),3-siloxanol triboratol-5, acid strength
1. Himicheskaya enciklopediya, 1995, T.4, s. 423.
2. 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
3. B.M. Bode and M.S. Gordon. MacMolPlt: A Graphical User Interface for GAMESS. J. Molec. Graphics. №16. R. 133-138, 1998.
4. V. A. Babkin, R. G. Fedunov, O. A. Ponomarev, Ju. A. Sangalov, E. Ju. Sangalov, K. S. Minsker, S. K. Minsker, G. E. Zaikov. Quantum -Chemical calculation of parameters of acidic strength of reactive fuels by MNDO method. Oxidation Communications, V. 21, № 4, pp. 454-460,1998
5. V.A. Babkin, R.G. Fedunov, K.S. Minsker and anothers. Oxidation communication, №1, 25, s. 21-47, 2002
6. V.A. Babkin, K.S. Medvedeva, S.P. Belousov, L.F. Stoyanova, G.E. Zaikov, H.E. Harlampidi, O.V. Stoyanov. Kvantovo-himicheskiy raschet metodom MNDO i ocenka kislotnoy sily nekotoryh stirolov. Vestn. Kazan. tehnol. un-ta. T. 15, №5, s. 7-12, 2012.
7. V.A. Babkin, S.A. Belozerov, G.E. Zaikov, O.V. Stoyanov, S.Yu. Sof'ina. Kvantovo-himicheskiy raschet nekotoryh molekul proizvodnyh indena metodom MNDO. Vestn. Kazan. tehnol. un-ta. T. 15, №5, s. 15-17, 2012.
8. 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.
9. V.A. Babkin, A.A. Pristanskov, G.E. Zaikov, A.F. Yarullin. Teoreticheskaya ocenka kislotnoy sily nekotoryh aliciklicheskih olefinov. Vestn. Kazan. tehnol. un-ta. T. 15, №8, s. 115-122, 2012.
10. V.A. Babkin, D.S. Andreev, G.E. Zaikov, A.F. Yarullin. Kvantovo-himicheskiy raschet nekotoryh molekul zhidkih kristallov metodom MNDO i AB INITIO. Vestn. Kazan. tehnol. un-ta. T. 15, №8, s. 103-115, 2012.
11. V.A. Babkin, D.V. Sivovolov, A.F. Yarullin, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly 1,1-dihlor-2,2,3-trimetil-ciklopropana metodom MNDO. Vestn. Kazan. tehnol. un-ta. T. 15, №10, s. 106-108, 2012.
12. V.A. Babkin, D.V. Sivovolov, S.N. Rusanova, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly fenilciklopropana metodom MNDO. Vestn. Kazan. tehnol. un-ta. T. 15, №11, s. 22-24, 2012.
13. V.A. Babkin, V.A. Belozerov, A.F. Yarullin, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly 13,13-dibrombiciklo [10,1,0] tridekana metodom MNDO. Vestn. Kazan. tehnol. un-ta. T. 15, №13, s. 105-106, 2012.
14. V.A. Babkin, A.S. Serebryakova, G.E. Zaikov, A.F. Yarullin. Kvantovo-himicheskiy raschet molekuly D-limonena metodom MNDO. Vestn. Kazan. tehnol. un-ta. T. 15, №13, s. 107-108, 2012.
15. V.A. Babkin, D.E. Zabaznov, G.E. Zaikov, S.Yu. Sof'ina. Kvantovo-himicheskiy raschet molekuly izopropilciklobutana metodom MNDO. Vestn. Kazan. tehnol. un-ta. T. 15, №13, s. 119-120, 2012.