Capture of CO₂by O, S, and Se substituted tripletN‐heterocyclic vinylidenes: a theoretical comparison

Abstract

Carbenes are anticipated to capture greenhouse gases. We have compared and contrasted trapping of CO 2 by O, S, and Se substituted singlet (s) and triplet (t) N-heterocyclic vinylidene minima (1 s -3 s and 1 t -3 t , respectively), at M06-2X/6-311++G** level of theory. Unlike many carbenes, our triplet minima (1 t -3 t ) appeared as ground states. Hence, we compared their ability to capture CO 2 . The ease of CO 2 trapping by the scrutinized triplet vinylidenes is:The NBO and AIM results appear consistent with the above trend and our proposed mechanism.