Comparative theoretical study of Mu addition to the C=O and C=S bonds

Conventional wisdom regarding the hyperfine properties of H addition products to the C=S bond is largely inferred from a knowledge base pertaining to C=O, few actual calculations or experiments having been carried out on C=S adducts. Here for the first time the energetics, optimum geometries, and hyperfine properties of radicals formed by hydrogen atom addition to several corresponding pairs of C=O and C=S bond-containing molecules are calculated using hybrid density functional methods. The results clarify the reasons for what appear to be persistent experimental misassignments in μSR studies of C=S bond adducts