Abstract
Optimized equilibrium geometries and rotational transition structures for allyl and methyl-substituted allyl ions are obtained by using Hartree-fock (HF) and second-order Moller-Plesset perturbation (MP2) theory. For the parent allyl cation, gas-phase stationary points are also found using the quadratic configuration interaction (QCISD) method. At the levels of theory beyond HF, the lowest energy path for exchange of two hydrogens on one terminal carbon in allyl cation is predictcd to involve migration of the central hydrogen to the terminal carbon, whereas the anion transforms via the usual perpendicular transition structure
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