Impact of Static-Oriented Electric Fields on the Kinetics of Some Representative Suzuki-Miyaura and Metal-Cluster Mediated Reactions

In order to examine the effect of oriented (static) electric fields (OEF) on the kinetics of some representative Suzuki-Miyaura and metal-cluster mediated reactions at ambient temperatures, density functional theory-based calculations are reported herein. Results indicate that, in general, OEF can facilitate the kinetics of the concerned reactions when applied along the suitable direction (parallel or anti-parallel with respect to the reaction axis). The reverse effect happens if the direction of the OEF is flipped. OEF (when applied along the 'right' direction) helps to polarize the transition states in the desired direction, thereby facilitating favorable bonding interactions. Given the growing need for finding appropriate catalysts among the scientific community, OEF can prove to be a vital route for the same.

Automated summary

This study investigates the effect of oriented electric fields (OEF) on the kinetics of Suzuki-Miyaura and metal-cluster mediated reactions through density functional theory-based calculations. The results demonstrate that OEF can enhance the reaction kinetics when applied in the appropriate direction but opposite effect occurs when the direction is flipped. OEF helps polarize transition states in the desired direction, facilitating favorable bonding interactions. Considering the need for discovering suitable catalysts, OEF can prove to be a vital route for catalyst optimization.