Molecular dynamics of isotopically substituted chiral solutions
- 1 January 1985
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 81 (9) , 1463-1470
- https://doi.org/10.1039/f29858101463
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.Keywords
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