An ab Initio computational molecular orbital study of radical, protonated radical (radical cation), and carbocation species that have been proposed in mechanisms for the transfer process in the enzyme-coenzyme B(sub 12)-catalyzed dehydration of 1,2-dihydroxyethane

An ab initio computational molecular orbital study was conducted on radical protonated radical (radical cation), and carbocation species to analyze the proposed mechanisms for the transfer process in the enzyme-coenzyme B(sub12)-catalyzed dehydration of 1,2-dihydroxyethane. Total molecular energies having full geometry optimization at a higher level were then calculated.