caa a22 4500 605530483 CHVBK 20210128100823.0 cr unu---uuuuu 210128e20150801xx s 000 0 eng 10.1134/S1070428015080072 doi (NATIONALLICENCE)springer-10.1134/S1070428015080072 Heterocumulenes reactions with organometallic reagents XXIII. Quantum-chemical study of structural transformations of (propargylsulfanyl)-substituted 2-Aza-1,3,5-triene treated with potassium tert -butoxide [Elektronische Daten] [V. Shagun, N. Nedolya] Quantum-chemical B3LYP/6-31G(d,p) method was applied to the investigation of the formation of 4,5-dihydro-3H-azepine and/or 4,5-dihydro-1,3-thiazole structures from (propargylsulfanyl)-substituted 2-aza-1,3,5-triene at treatment with potassium tert-butoxide. According to the calculation the formation of 4,5-dihydro-1,3-thiazole ring prevailed. Pleiades Publishing, Ltd., 2015 Shagun V. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut Nedolya N. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut Russian Journal of Organic Chemistry Pleiades Publishing 51/8(2015-08-01), 1101-1110 1070-4280 51:8<1101 2015 51 11178 https://doi.org/10.1134/S1070428015080072 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1134/S1070428015080072 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Shagun V. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut NATIONALLICENCE 700 1- Nedolya N. Favorskii Irkutsk Institute of Chemistry, Siberian Branch, Russian Academy of Sciences, ul. Favorskogo 1, 664033, Irkutsk, Russia aut NATIONALLICENCE 773 0- Russian Journal of Organic Chemistry Pleiades Publishing 51/8(2015-08-01), 1101-1110 1070-4280 51:8<1101 2015 51 11178