Prof. WANG Xiaotai from the University of Colorado, Denver, USA, was invited to give a speech titled “Computational Catalysis: Insights into Mechanisms and Origins of Selectivity” by the State Key Laboratory of Structural Chemistry on June 13th, 2016. The intensive study of four C-H bond activation was introduced in his speech: Ru-catalyzed Z-selective olefin metathesis, Pd-catalyzed Heck-type C-C coupling, Pd-catalyzed ligand-promoted C-H activation and Cu-catalyzed hydrobomination of alkynes.

In his presentation, quantum chemistry and structural chemistry were introduced as the main tools to his research. In detail, the recent progress in C-H bond activation on Science and JACS were browsed and some of them were chosen as the main object, then the reaction mechanisms, intermediates and transition states were proposed by the results of  Gibbs free energy calculation, including the reason why some amazing specific characteristics were presented in these new reactions. Prof. WANG's research results had been published on some top international scientific journals, such as JACS and Organometallic.