Theoretical prediction of the co-c bond strength in cobalamins.
The homolytic Co-C bond dissociation energy (BDE) is central to the understanding of the function of vitamin B12, an important coenzyme of many proteins. We investigate why earlier density functional (B3LYP) estimations of the BDE in methylcobalamin have given so poor results (91-117 kJ/mol) compared to the experimental estimate (155 ± 13 kJ/mol). Improving the basis set increases the discrepancy,