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.