Experimental and quantum chemical study of the reactions of 2-methyloxirane with 5-alkyl-6-(2,6-dihalobenzyl)-2-thioxo1,2-dihydropyrimidine-4(3H)-one derivatives

Autor:	D. V. Steglenko, V. I. Minkin, Ivan A. Novakov, E. A. Ruchko, M. B. Nawrozkij, A. S. Yablokov, L. L. Brunilina
Rok vydání:	2015
Předmět:	Quantum chemical chemistry.chemical_classification Quantum chemical method chemistry.chemical_compound Baker–Nathan effect chemistry Computational chemistry Sulfanyl Organic chemistry Density functional theory Uracil General Chemistry Alkyl
Zdroj:	Russian Chemical Bulletin. 64:525-533
ISSN:	1573-9171 1066-5285
DOI:	10.1007/s11172-015-0896-4
Popis:	The reactions of 5-alkyl-6-(2,6-dihalobenzyl)-2-thioxo-1,2-dihydropyrimidin-4(3H)-one with 2-methyloxirane in an alkaline medium afforded uracil and 2-[(2-hydroxyprop-1yl)sulfanyl]pyrimidin-4(3H)-one derivatives. The mechanism proposed for these transformations was studied using the DFT/B3LYP/311+G** quantum chemical method, and the influence of the Nathan—Baker effect on the chemical nature and composition of the reaction products was shown.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::f6971dc485f1dc03719388c0df588637 https://doi.org/10.1007/s11172-015-0896-4 Zobrazit plný text záznamu Full text from SpringerLink