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.