Are vinylidenes possible intermediates in thermal rearrangements of substituted cyclopropenes? A theoretical study†

Abstract

The thermally induced ring-opening reactions of substituted cyclopropenes to the corresponding vinylidenes have been investigated computationally; the alkyl-substituted singlet vinylidenes have been found to lie in potential wells of 7–11 kcal mol^–1 (DFT calculations; 1 kcal = 4.184 kJ).