Mechanism of formation of ketones by palladium-catalysed desulfitative reaction: A density functional theory study

•The palladium-catalysed reaction to afford benzophenone was explored in detail.•Additive H2SO4 can lower the overall activation barrier of the reaction.•The role of the acetate in the palladium-catalysed reaction was explored.

A fast and efficient synthesis of the production benzophenone by palladium(II)-catalysed desulfitative reaction from benzenesulfinic acid and benzonitrile has been developed experimentally by the following equation. In this work, the reaction mechanism has been studied with the help of density functional theory calculations and the whole process of the reaction was elucidated in detail. The results show that the acetate present in the catalyst was found to directly participate in the reaction and the additive H2SO4 plays an important role in promoting the catalytic reaction.Download high-res image (80KB)Download full-size image

Graphical abstractThe mechanism of palladium-catalysed desulfitative reaction of benzenesulfinic acid and benzonitrile to afford benzophenone was elucidated in detail. The results show that the additive H2SO4 plays an important role in promoting the catalytic reaction.Download high-res image (117KB)Download full-size image