Theoretical study of the NHC-catalyzed C–S bond cleavage and reconstruction reaction: mechanism, stereoselectivity, and role of catalysts
Yang Wang, Yue Liu, Kaili Gong, Han Zhang, Yu Lan, Donghui Wei
Abstract
The mechanism of the NHC-catalyzed C–S bond activation reaction has been theoretically studied and ELF analysis along with IRC results shows that the NHC promotes the cleavage of the C–S bond via an S N 2 process.
Topics & Concepts
ChemistryCatalysisBond cleavageCleavage (geology)StereoselectivityMechanism (biology)Medicinal chemistryReaction mechanismStereochemistryOrganic chemistryFracture (geology)PhilosophyEngineeringGeotechnical engineeringEpistemologyN-Heterocyclic Carbenes in Organic and Inorganic ChemistryCatalytic Cross-Coupling ReactionsSulfur-Based Synthesis Techniques