报告题目：Theoretical study to the mechanisms and energetics of C-H bond activation by some metal oxo complexes: Effect of spin states and Lewis acids

报告人:Lau Kai-Chung (刘佳聪) Department of Chemistry, City University of Hong Kong

报告时间：2024年8月8日（周四） 14:30

报告地点：唐敖庆楼C区532会议室

主办单位：原子与分子物理研究所

报告人简介：

Lau Kai-Chung (刘佳聪)，Department of Chemistry, City University of Hong Kong. Professor Lau received Ph.D. in chemistry from the University of California, Davis in 2004. Before he joined City University of Hong Kong, he was a postdoctoral researcher at University of Chicago.Professor Lau is an associate head and associate Professor at Department of Chemistry since 2017. His research interests include (i)Application of electronic structure theory to the thermochemical and spectroscopic properties, chemical reactivities and mechanisms and molecular structures predictions; (ii)Method development for accurate computation of thermochemical and spectroscopic properties; (iii)Theoretical study of photoionization and photodissociation dynamics. He has co-authored over 170 articles inAdv. Mater,Angew. Chem. Int. Ed, J. Am. Chem. Soc, Adv. Sci,etc.

摘要：

We will examine the reaction mechanisms and energetics of C-H bond activation catalyzed by several high-valent Ru, Mn, and Fe oxo complexes. These complexes include: (i) seven-coordinate Ruthenium iodosylbenzene; (ii) Ruthenium tetraoxide and perruthenate; (iii) permanganate; (iv) protonated ferrate Our theoretical findings indicate that the oxidation of hydrocarbons can be accelerated in the presence of Lewis or Brønsted acids. In our density functional theory and polarization continuum model calculations, we will consider not only the electronic ground state but also the excited states of these species, as well as the solvent effects on the reaction mechanisms.