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

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

Chemistry Proceedings

MDPI

Año: 2020 vol. 3

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.