Quantum-chemical calculations of transitional states thermodynamic parameters of tautomers of initial N,N’-disubstituted thiourea derivative during the cyclization reaction in the conditions of different solvents application

Perekhoda, L. O.; Yeromina, H. O.; Yeromina, Z. G.; Sheykina, N. V.; Krasovskyi, I. V.; Krasovska, M. V.; Storozhenko, I. P.; Перехода, Л. О.; Перехода, Л. А.; Єрьоміна, Г. О.; Еремина, А. А.; Єрьоміна, З. Г.; Еремина, З. Г.; Шейкина, Н. В.; Красовський, І. В.; Красовский, И. В.; Красовская, М. В.; Красовська, М. В.; Стороженко, І. П.; Стороженко, И. П.

Please use this identifier to cite or link to this item: http://dspace.nuph.edu.ua/handle/123456789/21990

Title:	Quantum-chemical calculations of transitional states thermodynamic parameters of tautomers of initial N,N’-disubstituted thiourea derivative during the cyclization reaction in the conditions of different solvents application
Authors:	Perekhoda, L. O. Yeromina, H. O. Yeromina, Z. G. Sheykina, N. V. Krasovskyi, I. V. Krasovska, M. V. Storozhenko, I. P. Перехода, Л. О. Перехода, Л. А. Єрьоміна, Г. О. Еремина, А. А. Єрьоміна, З. Г. Еремина, З. Г. Шейкина, Н. В. Красовський, І. В. Красовский, И. В. Красовская, М. В. Красовська, М. В. Стороженко, І. П. Стороженко, И. П.
Keywords:	5Н-[1,2,4]triazol[4,3-а]azepines;cyclization;quantum-chemical calculations;activating energy;relative energy;saddle point (transitional state)
Issue Date:	2019
Bibliographic description (Ukraine):	Quantum-chemical calculations of transitional states thermodynamic parameters of tautomers of initial N,N’-disubstituted thiourea derivative during the cyclization reaction in the conditions of different solvents application / L. O. Perekhoda, H. O. Yeromina, Z. G.Ieromina, N. V. Sheykina, I. V. Krasovskyi, M. V. Krasovska, I. P. Storozhenko // Biopolym. Cell. – 2019. – Vol. 35 (6). – P. 467–475.
Abstract:	Theoretical substantiation of directions of the cyclization reaction in different solvents by means of quantum-chemical calculations of thermodynamic parameters of three tautomers of the initial N-ethyl-N’-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl) phenyl]thiourea
Description:	In all the solvents under study, the cyclization reaction must proceed in one direction to form the N-ethyl-4-phenyl-N’-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3- a]azepin-3-yl) phenyl]-1,3-thiazole-2(3H)-imine. The smallest barrier of initial thiourea tautomers interconversion was observed in the presence of dioxane as a solvent; this fact indicated the advantage of synthesis conducting in this solvent precisely in comparison to ethanol, water, tetrachlormethane and DMFA. Conclusions. Dioxane is the most suitable solvent for cyclization
URI:	http://dspace.nuph.edu.ua/handle/123456789/21990
Appears in Collections:	Наукові публікації кафедри фармацевтичної хімії

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