A single‐molecule reaction cascade: First‐principles molecular dynamics simulation

The success of mechanochemistry is continued with the targeted organic synthesis of functional nano‐scale devices. In the present theoretical study, first principles molecular dynamics simulations are performed for a recently synthesized three‐ring system that functions as a molecular reaction cascade. Mechanochemical and photochemical reaction conditions are investigated. The system was designed in a way that three bonds would break consecutively in mechanochemical and sonochemical setups. We succeeded to simulate the reaction mechanisms with first‐principles molecular dynamics simulations and discuss the stereochemistry.