Abstract
Density functional theory calculations indicate that the S(H)2 reactions of disulfides with alkyl or aryl radicals take place via concerted backside displacement. The activation energies for reactions of Me* with RSSR (R = Me, Et, (i)Pr, (t)Bu) increase with the size of R, since larger R groups prevent the formation of an ideal geometry for SOMO-LUMO overlap. Frontside transition states can also be located, but these lie at least 11 kcal mol(-1) above the corresponding backside transition states.
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