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

Abstract

AbstractCarbenes are anticipated to capture greenhouse gases. We have compared and contrasted trapping of CO2by O, S, and Se substituted singlet (s) and triplet (t)N‐heterocyclic vinylidene minima (1s–3sand1t–3t, respectively), at M06‐2X/6‐311++G** level of theory. Unlike many carbenes, our triplet minima (1t–3t) appeared as ground states. Hence, we compared their ability to capture CO2. The ease of CO2trapping by the scrutinized triplet vinylidenes is:2t > 3t > 1t. The NBO and AIM results appear consistent with the above trend and our proposed mechanism.