CALM TALK 115 | Mechanistic Studies of Ni-catalyzed C(sp3)-O Bond Activation
发布人:任振夏  发布时间:2019-11-29   

报告题目:Mechanistic Studies of Ni-catalyzed C(sp3)-O Bond Activation

报告人:洪鑫 博士



主持人:储玲玲 特聘研究员

报告人简介:Xin Hong obtained his BS with honors from University of Science and Technology of China in 2010. He did his Ph.D. study under the supervision of Prof. Kendall N. Houk in University of California, Los Angeles (2010-2014). From 2014 to 2016, he worked as a postdoctoral scholar in the labs of Prof. Kendall N. Houk (UCLA) and Prof. Jens K. Nørskov (Stanford). In 2016, Xin started his independent research as an assistant professor in the Department of Chemistry at Zhejiang University. His research focuses on understanding reaction mechanism at the molecular level through electronic structure calculations, exploring fundamental principles and controlling factors for the reactivity and selectivity of important catalytic transformations, and machine learning-based designs of new catalysts, reagents and reactions. His research achievements have been recognized by a number of awards, such as the Saul and Sylvia Winstein Dissertation Award (UCLA, 2014) and so on. 

报告摘要:Nickel catalysts have shown unique control of stereospecificity in C(sp3)–O cleavage. This talk will summarize our recent studies on the mechanism and origins of switchable stereospecificity with density functional theory (DFT) calculations. The oxidative addition determines the stereoselectivity with two competing transition states, an SN2 back-side attack type transition state that inverts the benzylic stereogenic center, and a concerted oxidative addition through a cyclic transition state which provides stereoretention. We found that the control of stereospecificity can be achieved by distinctive approaches including catalyst distortion and solvent polarity. The mechanistic basis for the ligand- and solvent-controlled stereospecificity provides insight for future designs of related transformations.