KVANTOVOHIMIChESKIY RASChET NEKOTORYH PIRIMIDINOV METODOM MNDO

Babkin V A; Korotkova I A; Titova E S; Zaikov G E; Stoyanov O V; Andreev D S

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KVANTOVOHIMICHESKIY RASCHET NEKOTORYH PIRIMIDINOV METODOM MNDO

Journal: HERALD OF TECHNOLOGICAL UNIVERSITY Volume 15 № 21 , 2025

Rubrics: STRUKTURA VESCHESTVA I TEORIYA HIMICHESKIH PROCESSOV

UDC 547.669

Babkin V A ¹

Korotkova I A ²

Titova E S ³

Zaikov G E ⁴

Stoyanov O V ⁵

Andreev D S ⁶

Author and publication information

Authors:

1. Sebryakovskiy filial Volgogradskogo gosudarstvennogo arhitekturno-stroitel'nogo universiteta

2. Sebryakovskiy filial Volgogradskogo gosudarstvennogo arhitekturno-stroitel'nogo universiteta

3. Volgogradskiy gosudarstvennyy tehnicheskiy universitet

4. Institut biohimicheskoy fiziki RAN

5. KNITU

6. Sebryakovskiy filial Volgogradskogo gosudarstvennogo arhitekturno-stroitel'nogo universiteta

Type:

Article

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Status:

Published

Received:

19.04.2023

Accepted:

01.08.2025

Published:

01.08.2025

Subject area:

UDC 547.669

Language:

Russian

Keywords:

квантово-химический расчет, метод MNDO 2-аллилсульфанил -6-бензил-5-этилпиримидин-4(3H)-OH, 2-аллилсульфанил -6-бензилл-5-изопропилпиримидин-4(3H)-OH, 6-метил-2-(4-пропоксибензилсульфанил)- пиримидин-4(3H)-OH, кислотная сила, quantum chemical calculation, method MNDO 2-allylsulfanil-6-benzyl-5-ethylpyrimidine-4(3H)-OH, 2-allylsulfanil-6-benzyl-5-izopropylpyrimidine-4(3H)-OH, 6-methyl-2-(4-propoxibenzylsulfanil)-pyrimidine-4(3H)-OH, acid strength

Abstract and keywords

Abstract (English):
For the first time it is executed quantum chemical calculation of a molecule of 2-allylsulfanil-6-benzyl-5-ethylpyrimidine-4(3H)-OH, 2-allylsulfanil-6-benzyl-5-izopropylpyrimidine-4(3H)-OH, 6-methyl-2-(4-propoxibenzylsulfanil)-pyrimidine-4(3H)-OH method MNDO with optimization of geometry on all parameters. The optimized geometrical and electronic structure of this connection is received. Acid force of these pyrimidines is theoretically appreciated. It is established, that it to relate to a class of very weak H-acids ( рКа =11 where pKa-universal index of acidity).

Keywords:
квантово-химический расчет, метод MNDO 2-аллилсульфанил -6-бензил-5-этилпиримидин-4(3H)-OH, 2-аллилсульфанил -6-бензилл-5-изопропилпиримидин-4(3H)-OH, 6-метил-2-(4-пропоксибензилсульфанил)- пиримидин-4(3H)-OH, кислотная сила, quantum chemical calculation, method MNDO 2-allylsulfanil-6-benzyl-5-ethylpyrimidine-4(3H)-OH, 2-allylsulfanil-6-benzyl-5-izopropylpyrimidine-4(3H)-OH, 6-methyl-2-(4-propoxibenzylsulfanil)-pyrimidine-4(3H)-OH, acid strength

References

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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,2010g., 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-1 metodom MNDO. V sbornike nauchnyh statey: Kvantovo-himicheskiy raschet unikal'nyh molekulyarnyh sistem. T.1 -Volgograd: izd-vo VolGU, 2010 g., s 177-179.

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

13. 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.

14. 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, 2010g.,s.183-185.

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