Synthesis of Alkenyl Sulfides Catalyzed by CuNPs/TiO2. A Theoretical-Computational Analysis

CAPURSO, MATÍAS; RADIVOY, GABRIEL; NADOR, FABIANA; DORN, VIVIANA

Congreso; Proceeding Paper; 2021

Copper nanoparticles (CuNPs) supported on TiO2 have shown to effectively catalyze thesynthesis of Z-alkenyl sulfides from activated alkynes and thiol derivatives, through an anti-Markovnikov process. Activated alkynes bearing an adjacent electron-withdrawing group gave good to excellent products conversions, 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, density functional theory (DFT) computational studies have been applied.