Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals

The DFT-based reactivity descriptors were used to conduct a study of the regioselectivity of the radical cyclizations of alkyl- and acyl-substituted hexenyl radicals and the regioselectivity of the cascade radical reaction of N-alkenyl-2-aziridinylmethyl radicals. The findings suggested that the approaching radical, carbon or nitrogen centered, adds to a carbon-carbon double bond within the same molecule to form a radical ring compound.