M. Evans
Nov 1, 1983
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0
Influential Citations
2
Citations
Journal
Journal of Molecular Liquids
Abstract
The molecular dynamics of the trans 1,2 dimethyl cyclo propanes in the R, S and racemic modifications have been simulated with a computer in the liquid state at 293 K, 1 bar and 13 kbar. Using a simplified representation of the intermolecular pair potential we have obtained the following indications. 1. i) The overall pattern of the molecular dynamics is changed (greatly) by the application of hydrostatic pressure. 2. ii) There is an intrinsic difference in the molecular dynamical properties of the two enantiomers and racemic mixture. This shows up in a moving frame of reference. 3. iii) These differences are due to the statistical correlation between single molecule rotation and translation. 4. iv) The symmetry—group properties of the trans 1,2 dimethyl cyclopropanes are such that these differences are not carried through into the laboratory frame, unlike, for example, the 1,1 fluorochloroethanes [6–8] or lactic acids [3], whose molecular symmetry—groups are different, having less overall symmetry.