Synthesis of alkenyl sulfides catalyzed by CuNPs/TiO2. A theoretical-computational analysis

M. CAPURSO; G. RADIVOY; F, NADOR; V. DORN

Congreso; The 24th International Electronic Conference on Synthetic Organic Chemistry; 2020

Copper nanoparticles (CuNPs) supported on TiO2 have shown to effectively catalyzethe synthesis of Z-alkenyl sulfides from activated alkynes and thiol derivatives, through an anti-Markovnikov process. Activated alkynes bearing an adjacent electron-withdrawing group gave conversions from good to excellent of the products, while the unactivated alkynes did not react. In order to give an explanation to the reactivity observed from the experimental results and to know the most simple and representative structure of the catalyst, DFT computational studies have been applied.