V. B. Orel, N. M. Vitkovskaya, D. Z. Absalyamov, E. Yu. Schmidt, B. A. Trofimov, “Quantum chemical comparison of ethynylation and C-vinylation routes in superbase catalyzed reaction of acetylenes with imines”, Mendeleev Commun., 2019, Volume 29, Issue 6,Pages <nobr>622

This article is cited in 5 papers

Communications

Quantum chemical comparison of ethynylation and C-vinylation routes in superbase catalyzed reaction of acetylenes with imines

V. B. Orel^a, N. M. Vitkovskaya^a, D. Z. Absalyamov^ab, E. Yu. Schmidt^b, B. A. Trofimov^b

^a Department of Chemistry, Irkutsk State University, Irkutsk, Russian Federation
^b A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Irkutsk, Russian Federation

Abstract: The kinetic (free activation energies) and thermodynamic factors, which ensure mild conditions for the ethynylation of imines with acetylenes, have been established by quantum chemical calculations using B2PLYP/6-311+G**//B3LYP/6-31+G*. According to the calculations, the alternative route of superbase catalyzed C-vinylation requires harsher reaction conditions as compared to the ethynylation one.

Language: English

DOI: 10.1016/j.mencom.2019.11.005

	*Supplementary materials:*
		Supplementary_data_1.pdf	668.0 Kb