Time-dependent density functional theory study of cobalt corrinoids: Electronically excited states of coenzyme B[sub 12]

The analysis of the electronic spectra of adenosylcobalamin AdoCbl and its derivative in which the trans axial base was replaced by a water molecule AdoCbi–H2O has been performed by means of time-dependent density functional theory TDDFT. The latter corresponds to the situation encountered in strongly acidic conditions.