Vibrationally assisted tunnelling (VAT), kinetic isotope effect, and MINDO/3 calculations are reported for the 1,5 hydrogen migration of penta-1,3-diene; from these calculations it is demonstrated that tunnelling affects the kinetic isotope effect of this rearrangement and that the 1,5 shift should proceed via VAT almost exclusively at 498 K.
M. J. S. Dewar, K. M. Merz and J. J. P. Stewart, J. Chem. Soc., Chem. Commun., 1985, 166 DOI: 10.1039/C39850000166
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