法國Montpellier大學Odile Eisenstein教授做客第295期化苑講壇
報告題目：Have 13C NMR chemical shifts predictive power in catalysis?
報 告 人 ：Odile Eisenstein（法國科學院院士）
報告時間：2017年10月31日（周二）下午16:00
報告地點：化學樓二樓一號會議室
邀 請 人 ：廖榮臻教授
報告人簡介：
Prof. Odile Eisenstein received her PhD in 1977 from University of Paris-Sud, France. Then, she worked as a postdoc ETH Zürich during 1978-1979 and at Cornell University during 1979-1980. In 1982, she joined University of Michigan, Ann Arbor as an Assistant Professor. In 1985, she moved to Université Paris-Sud as a Research Professor. She is also an adjunct Professor at the Center of Excellence for Theory and Computations, CTCC Oslo from 2012. She has published over 300 papers in international journals, with H-index of 69 and more than 16500 citations. She was the editor in chief for “New Journal of Chemistry” (1993-2000) and has been an associate editor for “ACS Catalysis” since 2015. She is a member of the French Academy of Sciences (since 2013), a member of the International Academy of Quantum Molecular Sciences (since 2006), a foreign member to the Norwegian Academy of Arts & Sciences (since 2013), and a member of the Academia Europea (since 2012).
報告內容：
NMR is one of the main characterization tools in molecular experimental chemistry, because it provides information on both structure and dynamics. Since the NMR chemical shift reflects the electronic structure of the NMR active nuclei in molecules, one may expect that NMR signatures can provide relation between structure and reactivity. Here, we will present a combined experimental/computational study on the 13C chemical shifts in metal alkylideneand metallacyclobutane complexes. Measurements of chemical shift tensors by solid-state NMR combined with four-component and/or two-component DFT calculations of these chemical shift tensors allows for a molecular orbital analysis of the principal components of the shielding tensors of the determinant carbons. With this analysis, we will discuss the relation between the factors that determine the shape of the shielding tensor of the metal-alkylidene and metallacyclobutane carbons and the nature and properties of metal-alkylidene and metallacyclobutane in the context of alkene metathesis.
