Quantum-chemical treatment of cyclization and recyclization reactions: XXV. Skeletal rearrangements of radicals, and lowest triplet-state systems

The previously developed scheme for description of cyclization and recyclization reactions on the basis of the Fukui approach was extended to systems with open electron shell in terms of the unrestricted Hartree-Fock method. It was applied to odd-membered polyene radicals and even-membered polyenes in the lowest triplet state and trimethylenemethane derivatives. The obtained data were compared with the results of calculations of analogous systems and available experimental data.