KVANTOVO-HIMIChESKOE IZUChENIE GEOMETRIChESKOGO I ELEKTRONNOGO STROENIYa NEKOTORYH PROIZVODNYH ALYuMOKSANDIOLOV METODOM MNDO

Babkin V A; Mironov A V; Zaharov D S; Belousov A S; Ignatov A N; Gulyukin M N; Stoyanov O V; Zaikov G E

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Home / Journals / Herald of Technological University / Volume 16 Issue 14 / KVANTOVO-HIMIChESKOE IZUChENIE GEOMETRIChESKOGO I ELEKTRONNOGO STROENIYa NEKOTORYH PROIZVODNYH ALYuMOKSANDIOLOV METODOM MNDO

KVANTOVO-HIMIChESKOE IZUChENIE GEOMETRIChESKOGO I ELEKTRONNOGO STROENIYa NEKOTORYH PROIZVODNYH ALYuMOKSANDIOLOV METODOM MNDO

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KVANTOVO-HIMICHESKOE IZUCHENIE GEOMETRICHESKOGO I ELEKTRONNOGO STROENIYA NEKOTORYH PROIZVODNYH ALYUMOKSANDIOLOV METODOM MNDO

Journal: HERALD OF TECHNOLOGICAL UNIVERSITY Volume 16 № 14 , 2025

Rubrics: STRUKTURA VESCHESTVA I TEORIYA HIMICHESKIH PROCESSOV

UDC 544.183.26: 548.736

Babkin V A ¹

Mironov A V ²

Zaharov D S ³

Belousov A S ⁴

Ignatov A N ⁵

Gulyukin M N ⁶

Stoyanov O V ⁷

Zaikov G E ⁸

Author and publication information

Authors:

1. Sebryakovskiy filial Volgogradskogo gosud. arhitekturno-stroitel'nogo un-ta

2. Sebryakovskiy filial Volgogradskogo gosud. arhitekturno-stroitel'nogo un-ta

3. Sebryakovskiy filial Volgogradskogo gosud. arhitekturno-stroitel'nogo un-ta

4. Lytkarinskiy zavod opticheskogo stekla, Moskovskaya oblast'

5. Lytkarinskiy zavod opticheskogo stekla, Moskovskaya oblast'

6. Lytkarinskiy zavod opticheskogo stekla, Moskovskaya oblast'

7. KNITU

8. Institut biohimicheskoy fiziki RAN

Type:

Article

eLocation:

Status:

Published

Received:

19.04.2023

Accepted:

01.08.2025

Published:

01.08.2025

Subject area:

UDC 544.183.26: 548.736

Language:

Russian

Keywords:

квантово-химический расчет, метод MNDO, 3-(цикло-триалюмоксандиол) триалюмоксантетраол-1,1,5,5, 1-(циклотетраалюмоксантриол) диалюмоксантриола, кислотная сила, quantum chemical calculation, method MNDO, 3-(cyclo-trialyumoxandiol) trialyumoxantetraol-1,1,5,5, 1-(cyclotetraalumoxantriol) dialumoxantriol, acid strength

Abstract and keywords

Abstract (English):
For the first time it is executed quantum chemical calculation of a molecule of 3-(cyclo-trialyumoxandiol) trialyumoxantetraol-1,1,5,5 and 1-(cyclotetraalumoxantriol) dialumoxantriolmethod MNDO with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this connection is received. Acid force of of 3-(cyclo-trialyumoxandiol) trialyumoxantetraol-1,1,5,5 and 1-(cyclotetraalumoxantriol) dialumoxantriolis theoretically appreciated. It is established, than it to relate to a class of very weak H-acids (pKa=+14, where pKa-universal index of acidity).

Keywords:
квантово-химический расчет, метод MNDO, 3-(цикло-триалюмоксандиол) триалюмоксантетраол-1,1,5,5, 1-(циклотетраалюмоксантриол) диалюмоксантриола, кислотная сила, quantum chemical calculation, method MNDO, 3-(cyclo-trialyumoxandiol) trialyumoxantetraol-1,1,5,5, 1-(cyclotetraalumoxantriol) dialumoxantriol, acid strength

References

1. Paschenko A.A., Myasnikov A.A. i dr. Fizicheskaya himiya silikatov. Pod red. Paschenko A.A. -M.: Vyssh. shk. 1986, 367 s.

2. 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).

3. B.M. Bode and M.S. Gordon J. Mol. Graphics Mod., 16, 1998, 133-138.

4. V.A. Babkin, R.G. Fedunov, K.S. Minsker and anothers. Oxidation communication, 2002, №1, 25, 21-47.

5. V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii geksen-1 metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 93-95.

6. V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii gepten-1 metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 95-97.

7. V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii deken-1 metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 97-99.

8. V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii nonen-1 metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 99-102.

9. V.A. Babkin, V.Yu. Dmitriev, G.E. Zaikov. Kvantovo-himicheskiy raschet molekuly monomera kationnoy polimerizacii okten-1 metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 103-104.

10. V.A. Babkin, D.S. Andreev. Kvantovo-himicheskiy raschet molekuly izobutilena metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 176-177.

11. V.A. Babkin, D.S. Andreev. Kvantovo-himicheskiy raschet molekuly 2-metilbutena-2 metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 179-180.

12. V.A. Babkin, D.S. Andreev. Kvantovo-himicheskiy raschet molekuly 2-metilpentena-1 metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 181-182.

13. V.A. Babkin, D.S. Andreev. Kvantovo-himicheskiy raschet molekuly 2-etilbutena-1 metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 183-185.

14. 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,2011g.,71s.

15. 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.

16. V.A. Babkin, V.Yu. Dmitriev, G.A. Savin, G.E. Zaikov, A.I. Rahimov. Kvantovo-himicheskie aspekty mehanizma acilirovaniya biciklofosfitov hlorangidridami karbonovyh kislot. g.Volgograd, Izd-vo VolGU, 2011g.,91s.

17. 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.

18. V.A. Babkin, D.S. Andreev, E.S. Titova. Yu.A. Sangalov, A.A. Denisov. Kvantovo-himicheskiy raschet aliciklicheskih olefinov i ih proizvodnyh. g. Volgograd, izd-vo VolgGU, 2012g.,100s.

19. V.A. Vabkin, G.E. Zaikov. Nobel laureats and nanotechnologgy of the applaed quantum chemistry. USA.New-York. Nova Science Publisher. 2010.rp.351.

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