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External electric field, a potential catalyst for C-N cross-coupling reaction.
Priyanka Yadav1, Pradeep Kumar1
1Department of Chemistry, Malaviya National Institute of Technology Jaipur, Jaipur, 302017, India. pradeep.chy@mnit.ac.in.
Physical Chemistry Chemical Physics : PCCP
|December 4, 2023
Summary
External electric fields (EEFs) can significantly accelerate C-N cross-coupling reactions. Applying an EEF can make the reaction barrierless, increasing reaction rates by a quadrillionfold.
Area of Science:
- Computational Chemistry
- Organic Synthesis
- Physical Chemistry
Background:
- C-N cross-coupling reactions are vital in organic synthesis.
- Controlling reaction kinetics is crucial for efficient chemical transformations.
Purpose of the Study:
- To investigate the impact of external electric fields (EEFs) on C-N cross-coupling reactions.
- To determine if EEFs can reduce or eliminate reaction energy barriers.
Main Methods:
- Computational modeling was used to calculate reaction rates and energy barriers.
- The study focused on the reaction between 2-chlorobenzoic acid and propylamine.
Main Results:
- An appropriately directed EEF can render the C-N cross-coupling reaction barrierless.
- Reaction rates can increase by a quadrillionfold in the presence of an EEF.
- The efficiency of EEF is dependent on the dipole moment of the reactants.
Conclusions:
- EEFs offer a powerful strategy for accelerating C-N cross-coupling reactions.
- The findings are general and applicable to various C-N cross-coupling reactions.
- This work highlights a novel method for reaction rate enhancement.
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