ISOMERIZATION OF 1,2-DICHLOROETHANE IN POLAR AND NONPOLAR-SOLVENTS

We study the solvent effects on the isomerization of 1,2-dichloroethan e in acetonitrile, chloromethane and carbon tetrachloride by molecular dynamics simulation. The stabilization of the gauche conformer in pol ar solvents is found to be accompanied by a decrease in the (transitio n state) isomerization rate. To analyze frictional effects, the transm ission coefficient is plotted against the vibrational relaxation time of the torsion. While non-polar solvent points lie in the low friction region, polar solvent data are located near the maximum of a master c urve connecting the 'energy controlled' domain to the 'diffusion contr olled' region.