Abstract
Theoretical secondary kinetic and equilibrium deuterium isotope effects for the Cope rearrangement of 1,5-hexadienewere calculated using RHF/3-21G, RHF/6-31G * , UHF/6-31G * , CASSCF/3-21G, and MP2/6-31G * levels of the Bigeleisen-Mayer method. Isotope effects for transition structure, correponding to a concerted process of bond reorganization, several different cyclohexane-1,4-diyl-like species, and two allyl radicals, were examined and compared with the experimentally determined value
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