“化学反应与机制”系列学术报告
报告题目：Insight Into the Nature of High Valent Iron Centers as Reaction Intermediates in Biological and Homogeneous Catalysis from a Combination of Spectroscopy and Quantum Chemistry
报告人：Frank Neese 教授 德国科学院院士 欧洲科学院院士 国际量子分子科学院院士
马普所煤炭研究所Max Planck Institut für Kohlenforschung
时间：2023年1月11日 16:00-17:30
地点：腾讯会议 912-663-450
报告摘要：High-valent iron sites play a fundamental role in bioinorganic chemistry as reaction intermediate in heme- and nonheme iron enzymes. To elucidate their geometric and electronic structure and function is therefore a key in understanding the reaction mechanisms of these enzymes. In recent years, we have -in close collaboration with our experimentally working project partners- studied a variety of mono- and dinuclear iron sites in proteins and model complexes. The lecture will stress the impact of the combination of quantum chemistry and spectroscopy for the elucidation of the structures of short-lived intermediates that are not amenable to crystallographic studies.
报告人简介： Professor Frank Neese is currently Director and Scientific Member at the Max-Planck-Institute für Kohlenforschung and Honorary Professor (Computational Chemistry) at Universität Duis-burg-Essen, Germany. He is a member of National Academy of Sciences Leopoldina, the International Academy of Quantum Molecular Sciences, the Academia Europea (Chemistry Section), and an Honorary member of the Israeli Chemical Society. He has published 580+papers with 48000+ citations and an H-index of 122. He is listed among the top1% cited researchers in Chemistry in 2015-2021 by Thomson Reuters/Clarivate. Prof. Dr. Neese’s research interests include ab initio quantum chemistry, method development, large molecules, local correlation, open shells, multi-reference methods, transition metals, metalloproteins, catalysis, energy conversion, molecular spectroscopy including core-level spectroscopy, magnetic properties, ORCA electronic structure package.