Advances in theoretical study on transition-metal-catalyzed C-H activation

作     者：Yuan-Ye Jiang Xiaoping Man Siwei Bi 

作者机构：School of Chemistry and Chemical Engineering Qufu Normal University 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：2016年第59卷第11期

页      面：1448-1466页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by the National Natural Science Foundation of China (21473100, 21403123) the Project of Shandong Province Higher Educational Science and Technology Program (J14LC17) the Opening Foundation of Shandong Provincial Key Laboratory of Detection Technology for Tumor Makers (KLDTTM2015-9) the Doctoral Start-Up Scientific Research Foundation of Qufu Normal University (BSQD2012018) 

主　　题：transition metal C–H activation mechanism DFT 

摘      要：Transition-metal-catalyzed C–H activation represents one of most attractive research fields in modern organic chemistry while theoretical studies have become a popular and effective tool for elucidating mechanism nowadays. The recent achievements in the cross field of the two orientations are reviewed in this article. The first part introduced the advances in theoretical study on transition-metal-catalyzed C–H activation. The elegant work reported mainly in and after 2013, classified according to the mechanisms of C–H activation, were covered. The second part provided an analysis on the distribution of quantum-chemical methods, solvation models and basis sets in the collected theoretical studies.