Molecular Dynamics Simulation Study of Spontaneous Enantiomeric Resolution of Racemic β-Me-TFMHPOBC

Abstract

Spontaneous optical resolution in a racemic β-Me-TFMHPOBC molecule system was investigated with atomistic molecular dynamics (MD) simulations. Conformer distributions obtained from the MD simulations were characterized by two distinct peaks which correspond to the two oppositely directed bent conformers for each (R,S) and (S,R) enantiomer. The local enantio excess was calculated to see progression of the optical resolution from the random enantiomer distributions. In the MD simulations, however, no sign of the resolution was detected.