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

作者：Nagaoka Masataka^*; Suzuki Yuichi; Okamoto Takuya; Takenaka Norio

来源：Chemical Physics Letters, 2013, 583: 80-86.

DOI：10.1016/j.cplett.2013.08.017

We demonstrate a new efficient hybrid MC/MD reaction method with a rare event-driving mechanism as a practical %26apos;atomistic%26apos; 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 similar to 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.

• 出版日期2013-9-17