Computer simulation of the dynamics of optically active molecules in the liquid state

Abstract

The technique of computer simulation is used to produce detailed information on the molecular dynamics of R- and S-1,1-chlorofluoroethane and the racemic mixture. A critically important difference in the dynamical behaviour of the two enantiomers is revealed using a rotating frame of reference. This is the source of observable differences in laboratory frame auto-correlation functions of the racemic mixture and therefore in measurable liquidphase spectra. Therefore, by measuring the spectrum of either enantiomer, followed by that of their racemic mixture, information is provided directly on the statistical correlation between a molecule's rotation and centre-of-mass translation. We believe this to be a new explanation for a well known phenomenon of the molecular liquid and solid states of matter.