I. Paci, N. M. Cann
Oct 26, 2001
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Influential Citations
14
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Journal
Journal of Chemical Physics
Abstract
The structure in eighteen racemates is explored at three temperatures and three densities. The enantiomers vary in shape from elongated, to nearly spherical, to flattened. Discrimination, as measured by the difference between like–like (LL) and like–unlike (LU) radial distributions, is assessed for these racemates. Elongated molecules show discrimination most readily with differences of up to 25% between the LL and LU distributions. However, the magnitude depends strongly on the orientation of the molecular dipole. Flattened molecules also show some discrimination but the magnitude is always quite small. The fluid structure is obtained from the molecule-based hypernetted chain theory (HNC) which has been applied, for the first time, to racemates. The incorporation of chirality into HNC theory is nontrivial. Specifically, for racemates, the number of nonzero coefficients in the rotational invariant expansions is very large, each coefficient is complex, and careful treatment of molecular shape into the clos...