Computational Insight into Cu-Catalyzed Csp-S Coupling to Form a Macrocyclic Alkynyl Sulfide

J Org Chem. 2021 Apr 2;86(7):5120-5128. doi: 10.1021/acs.joc.0c03068. Epub 2021 Mar 17.

Abstract

Copper-catalyzed Csp-S cross-coupling is known to form rare macrocyclic alkynyl sulfides. Computational studies now suggest a mechanism for the reaction pathway. Upon formation of Cu-S species, subsequent α-addition/elimination at the ethynylic carbon affords the desired macrocycle.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Carbon
  • Catalysis
  • Copper*
  • Sulfides*

Substances

  • Sulfides
  • Carbon
  • Copper