Molecular dynamics of isotopically substituted chiral solutions

Abstract

The technique of molecular-dynamics computer simulation is used to investigate the modification of dynamical properties brought about by mixing different isotopes of two enantiomers in equal proportion. Moving-frame, cross-correlation functions are constructed from the trajectories of 54 enantiomers of fluorochloroacetonitrile dissolved either in 54 other R-type enantiomers or 54 of the S type. The exercise is repeated for the S enantiomers and the results discussed in terms of rotation–translation coupling.