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Computational study on the mechanism of metal-free photochemical borylation of aryl halides
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  • Chenhao Tu,
  • Nana Ma,
  • Qingli Xu,
  • Wenyue Guo,
  • Lanxin Zhou,
  • Guisheng Zhang
Chenhao Tu
Henan Normal University
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Nana Ma
Henan Normal University
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Qingli Xu
Henan Normal University
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Wenyue Guo
Henan Normal University
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Lanxin Zhou
Henan Normal University
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Guisheng Zhang
Henan Normal University
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Abstract

C-radical borylation is an significant approach for the construction of carbon−boron bond. Photochemical borylation of aryl halides successfully applied this strategy. However, precise mechanisms, such as the generation of aryl radicals and the role of base additive(TMDAM) and water, remain controversy in these reactions. In this study, photochemical borylation of aryl halides has been researched by density functional theory (DFT) calculations. Indeed, the homolytic cleavage of the C−X bond under irradiation with UV-light is a key step for generation of aryl radicals. Nevertheless, the generation of aryl radicals may also undergo the process of single electron transfer and the heterolytic carbon-halogen bond cleavage sequence, and the latter is favorable during the reaction.

Peer review status:IN REVISION

01 Jun 2021Submitted to International Journal of Quantum Chemistry
02 Jun 2021Assigned to Editor
02 Jun 2021Submission Checks Completed
05 Jul 2021Reviewer(s) Assigned
05 Jul 2021Review(s) Completed, Editorial Evaluation Pending
30 Jul 2021Editorial Decision: Revise Major
23 Aug 20211st Revision Received