Mechanistic Research

The experimental data for chemical reactions have been exploding in the past years. Instead of considering chemistry as a stack of trials and errors, the importance of rational design for the development of new transformations has been more and more important. Mechanistic research is the foundation for understanding chemical behavior and designing chemical reactions. In complemention to experimental methods, DFT calculations have been shown to be a powerful tool to gain deep insight into reaction mechanism. By combining mechanistic calculation and electronic structural analysis, new reaction modes are to be discovered.

By using DFT calculations, the mechanism for low-valent cobalt complexes catalyzed hydrosilylation of alkynes was revealed, and new guidelines for further ligand designing were obtained. There is still some further questions in this field and further work is under consideration.

Yumiao Ma considers DFT calculations in the “position zero” in the life of a “mechanistic hunter”. The basic interest of Yumiao Ma in this field is to rediscover some new insights from experimentally reported methodologies.