A hybrid MC/MD reaction method with rare event-driving mechanism: Atomistic realization of 2-chlorobutane racemization process in DMF solution

We demonstrate a new efficient hybrid MC/MD reaction method with a rare event-driving mechanism as a practical ‘atomistic’ molecular simulation of large-scale chemically reactive systems. Application of the method to (R)-2-chlorobutane molecules in N,N-dimethylformamide (DMF) molecules starting in the optical pure state (100% e.e.) was found to successfully provide such an atomistic state with ∼0% e.e., the expected purity of (R)- to (S)-enantiomers of the racemic mixture in chemical equilibrium. This hybrid MC/MD reaction method is promising for studies of various properties in chemically reactive systems and their stereochemistry as well.