Abstract:The thermochemistry of the hydrogen atom transfer reactions from the H 2 O-BX 2 radical system (X = H, CH 3 , NH 2 , OH, F) to carbon dioxide, formic acid, and (or) formaldehyde, which produce hydroxyformyl, dihydroxymethyl, and hydroxymethyl radicals, respectively, were investigated theoretically at ROMP2/6-311+G(3DF,2P)//UB3LYP/6-31G(D) and UG3(MP2)-RAD levels of theory. Surprisingly, in the cases of a strong Lewis acid (X = H, CH 3 , F), the spin transfer process from the water-boryl radical to the carbonyl… Show more
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