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个人信息Personal Information
教授
博士生导师
硕士生导师
主要任职：无
其他任职：精细化工国家重点实验室副主任、大连理工大学-瑞典皇家工学院分子器件联合研究中心主任
性别：男
毕业院校：大连理工大学
学位：博士
所在单位：化工学院
学科：应用化学. 精细化工
办公地点：大连理工大学西部校区化工实验楼E-223
联系方式：0411-84986493
电子邮箱：sunlc@dlut.edu.cn
Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation
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论文类型：期刊论文
发表时间：2011-01-10
发表刊物：ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
收录刊物：Scopus、SCIE、EI
卷号：50
期号：2
页面范围：445-449
ISSN号：1433-7851
关键字：density functional calculations; homogeneous catalysis; N, O ligands; ruthenium; water splitting
摘要：Small change, big difference: A minor structural modification of water-oxidation catalysts changes the kinetics of O2 evolution from second- to first-order (see scheme). According to DFT calculations, the torsional flexibility of the chelating ligands and their reorganization through the catalytic cycle are implicated in pathway selectivity, and the auxiliary carboxylate group becomes involved in proton-coupled nucleophilic attack. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.