External electric field, a potential catalyst for C–N cross-coupling reaction

Abstract

The present work investigates the role of the external electric field (EEF) in boosting the C–N cross-coupling reaction between 2-chlorobenzoic acid and propylamine, by computing the reaction rates and energy barrier. The investigation suggests that the reaction can become barrierless by choosing an electric field in the appropriate direction, resulting in a quadrillionfold increase in the reaction rate in the presence of an EEF. We also found that the efficiency of the electric field depends on the dipole moment of the reactants, and hence, the results of the present work are general in nature and should be applicable to a variety of C–N cross-coupling reactions.