Theoretical explanation for catalytic hydrosilylation of some organic molecules mediated by a phosphorus dication compound

Catalysis reactions under metal-free and ambient conditions have received great interest in terms of economic and environmental issues. Especially, the applications of Lewis acids for the processes are having special interest due to their unique roles in a huge number of organic reactions. In this sense, a recent compound PIII dication has played an important role in the catalytic hydrosilylation of carbonyls and olefins. Herein theoretical calculations were carried out to elucidate the mechanisms of the experimentally reported and unknown reactions. The proposed mechanisms show that the reactions of a-d can occur spontaneously, whereas the formation of pyridine has an endergonic nature.