Theoretical study of reduction potentials of substituted flavins

The reduction potentials of 28 flavin derivatives in aqueous solution have been calculated using quantum chemistry methods. This is the first time that the method is applied on the task to systematically study the reduction potentials of flavins, and the average deviation between the calculated values and the experimental ones is less than 0.06 eV. It is a relatively good result in consideration of the complication of the compounds. Armed with the abundant calculation results including the geometry parameters, ionization potentials and reduction potentials, some useful properties of flavin derivatives such as substituent effects are systematically studied.