Capturing the Complete Reaction Profile of a C–H Bond Activation
SCIE
SCOPUS
- Title
- Capturing the Complete Reaction Profile of a C–H Bond Activation
- Authors
- Gygi, David; Gonzalez, Miguel I; HWANG, SEUNG JUN; Xia, Kay T; Qin, Yangzhong; Johnson, Elizabeth J; Gygi,; Chen, Yu-Sheng; Nocera, Daniel G
- Date Issued
- 2021-04
- Publisher
- American Chemical Society
- Abstract
- The activation of C-H bonds requires the generation of extremely reactive species, which hinders the study of this reaction and its key intermediates. To overcome this challenge, we synthesized an iron(III) chloride-pyridinediimine complex that generates a chlorine radical proximate to reactive C-H bonds upon irradiation with light. Transient spectroscopy confirms the formation of a Cl center dot|arene complex, which then activates C-H bonds on the PDI ligand to yield HCl and a carbon-centered radical as determined by photocrystallography. First-principles molecular dynamics-density functional theory calculations reveal the trajectory for the formation of a Cl center dot|arene intermediate. Together, these experimental and computational results show the complete reaction profile for the preferential activation of a C-H bond in the solid state.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/110295
- DOI
- 10.1021/jacs.1c02630
- ISSN
- 0002-7863
- Article Type
- Article
- Citation
- Journal of the American Chemical Society, vol. 143, no. 16, page. 6060 - 6064, 2021-04
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