Understanding covalent mechanochemistry

Ribas-Arino, J.*; Shiga, Motoyuki   ; Marx, D.*

To control the chemical bond breaking by mechanical forces is a newly growing field called "mechanochemistry", but theoretical background has not been established. Here we suggest a new approach to apply Fukui's intrinsic reaction coordinate concept to molecular motion on adiabatic potential surface distorted by external force. Using this approach we explain the mechanism of forbidden pericyclic reaction in recent ultrasound experiment.