GRAPHICAL ABSTRACT
ELAMBALASSERY G. JAYASREE, SOBHANA RESHMA, AND MOHANAN ASWATHY
COMPUTATIONALLY UNRAVELLING THE MECHANISM AND SELECTIVITY OF FIVE AND SIX MEMBERED N-HETEROCYCLIC CARBENE- CATALYZED ALKYNE HYDROCHALCOGENATION
NHC catalyzed alkyne hydro-thiolation and selenation reactions proceed through chalcogenol activation followed by alkyne insertion. A comparison with reported uncatalyzed reaction showed considerable reduction in energy barriers. Geometric changes imparted by various NHCs significantly alter the reaction energetics. Effect of solvent polarity on the reaction energetics and selectivity are analyzed.