THEORETICAL-STUDIES OF THE FLUORESCENCE OF DIPICOLINIC ACID AND ITS ANION

We attempt to interpret the fluorescence of dipicolinic acid(2, 6-pyri dinedicarboxylic acid) and its ion by performing 6 in 6 complete activ e space MCSCF computations with the GAUSSIAN 92 program package using a 6-31G basis set. We report optimized geometries, charge densities, e nergies and vibrational frequencies for the ground state and first exc ited singlet state of dipicolinic acid and its ion. The theoretical re sults are used to predict and interpret the fluorescence of the acid a nd ion. It is argued that the results are relevant to the study of bac terial spores.