Chameleon-like Behavior of the Directing Group in the Rh(III)-Catalyzed Regioselective C–H Amidation of Indole: An Experimental and Computational Study

ACS Catalysis ◽  
2019 ◽  
Vol 9 (11) ◽  
pp. 10233-10244 ◽  
Author(s):  
Jinquan Zhang ◽  
Hujun Xie ◽  
Huajian Zhu ◽  
Shuaizhong Zhang ◽  
Madhava Reddy Lonka ◽  
...  
Keyword(s):  
Computational Study ◽  
Directing Group

Using a traceless directing group for the silver-mediated synthesis of 3-trifluoromethylpyrazoles: a computational study on the mechanism and origins of regioselectivity

2018 ◽  
Vol 5 (23) ◽  
pp. 3374-3381 ◽  
Author(s):  
Feiyun Jia ◽  
Jiewei Luo ◽  
Bo Zhang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
One Pot ◽  
Functional Theory ◽  
One Pot Synthesis ◽  
Directing Group

The silver-mediated one-pot synthesis of 3-trifluoromethylpyrazoles using a traceless directing group was investigated by density functional theory (DFT) calculations.

A computational study of cobalt-catalyzed C–H iodination reactions using a bidentate directing group with molecular iodine

2019 ◽  
Vol 6 (4) ◽  
pp. 537-543 ◽  
Author(s):  
Ken Yamazaki ◽  
Yadagiri Kommagalla ◽  
Yusuke Ano ◽  
Naoto Chatani
Keyword(s):  
Computational Study ◽  
Molecular Iodine ◽  
Directing Group ◽  
Computational Methodology

A computational methodology was used to collect detailed mechanistic information on the cobalt-catalyzed C–H iodination of aromatic amides with molecular iodine using an N,N′-bidentate directing group.

scholarly journals A computational study on the identity of the active catalyst structure for Ru(ii) carboxylate assisted C–H activation in acetonitrile

2019 ◽  
Vol 17 (27) ◽  
pp. 6678-6686
Author(s):  
Claire L. McMullin ◽  
Nasir A. Rajabi ◽  
James S. Hammerton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Thermal Effects ◽  
Density Functional ◽  
Active Catalyst ◽  
Computational Study ◽  
Functional Theory ◽  
Catalyst Structure ◽  
Directing Group

Density Functional Theory (DFT) calculations using a consistent methodology accounting for solvation, dispersion and thermal effects have been used to study C–H activation of the simple directing group substrate 2-phenylpyridine (a-H).

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