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

Abstract

Copper nanoparticles (CuNPs) supported on TiO2 have shown to effectively catalyze the 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.

“TYC” Reaction between Alkynes and Catechol-Thiol Derivatives Prompted by Metal Nanocatalysis: Mechanism Study by DFT Calculation

“…When the nanocatalyst was changed to FeNPs/TiO 2 , no product was obtained, recovering the starting substrates. In line with our previous studies [15], we modeled three different structures for the iron nanocatalyst, considering in this case the three possible spin states of the zero-valent iron (Figure 1). When the nanocatalyst was changed to FeNPs/TiO2, no product was obtained, recovering the starting substrates.…”