Larionova Elena Yurievna (Doctor of Chemical Sciences, Professor, The Eastern Siberia Institute of the Ministry of the Interior of the Russian Federation (Irkutsk))
Golodkov Yuriy Eduardovitch (Candidate of Technical Sciences, Associate Professor, The Irkutsk National Research Technical University (Irkutsk))
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In this article, using the theory of the density functional at the B3LYP / 6-31 + G * level, we estimated the thermodynamic stability of some quinazoline derivatives. It was shown that in the reaction mixture of 3-(n-chlorophenyl)-2-methylquinosalin-4(3H)-one and n-chloro-2-methyl-3-phenylquinosalin-4 (3H) -one, the highest concentration is predicted for the four isomeric forms whose thermodynamic stability decreases in the series 7-chloro-2-methyl-3-phenylquinosalin-4(3H)-one > 3-(4-chlorophenyl)-2-methylquinosalin-4(3H)-one > 6-chloro-2-methyl-3-phenylquinosalin-4(3H)-one > 6-chloro-2-methyl-3-phenylquinosalin-4(3H)-one.
Keywords:computer modeling, computational chemistry, density functional method, psychoactive substances, precursors, chloraqualone, quinazoline
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Citation link:
Larionova E. Y., Golodkov Y. E. Prediction of the thermodynamic stability of narcotic substances and their precursors using mathematical modeling methods on the example of some quinazoline derivatives // Современная наука: актуальные проблемы теории и практики. Серия: Естественные и Технические Науки. -2019. -№10. -С. 118-123 |
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