Ligand effect on the CuI-catalyzed C-S coupling reaction: A density functional theoretical study

The mechanism of CuI/BtH catalyzed C-S coupling reaction of benzenethiol and 1-bromo-4-methoxybenzene to synthesize (4-methoxyphenyl)(phenyl)sulfane has been investigated by density functional theory (DFT). The whole mechanism has been calculated in DMF solvent which used in experiment. The ligand BtH can reduce the activation energy and change reaction channel.