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Isomerization of 1,2-dichloroethane in polar and non-polar solvents

✍ Scribed by J.-M. Depaepe; J.-P. Ryckaert

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 563 KB
Volume: 245
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01039-c

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✦ Synopsis

We study the solvent effects on the isomerization of 1,2-dichloroethane in acetonitrile, chloromethane and carbon tetrachloride by molecular dynamics simulation. The stabilization of the gauche conformer in polar solvents is found to be accompanied by a decrease in the (transition state) isomerization rate. To analyze frictional effects, the transmission 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 curve connecting the 'energy controlled' domain to the 'diffusion controlled' region.

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