KVANTOVOHIMICHESKIY RASCHET NEKOTORYH MOLEKUL TRIBOROTOLOV
Abstract and keywords
Abstract (English):
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.

Keywords:
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
References

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.

Login or Create
* Forgot password?