Science China Chemistry

, Volume 59, Issue 11, pp 1448–1466 | Cite as

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

  • Yuan-Ye JiangEmail author
  • Xiaoping Man
  • Siwei BiEmail author


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.


transition metal C–H activation mechanism DFT 


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© Science China Press and Springer-Verlag Berlin Heidelberg 2016

Authors and Affiliations

  1. 1.School of Chemistry and Chemical EngineeringQufu Normal UniversityQufuChina

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