Journal of Physical Chemistry A, Vol.107, No.13, 2172-2178, 2003
Electronic and vibrational properties of porphycene anions
Resonance Raman spectra of the anion radical and dianion of a free-base porphycene are obtained, and quantum chemical calculations based on density functional theory methods are carried out in order to derive the force fields of porphycene anions. Normal modes with similar vibrational characteristics are correlated by examining the overlaps between the different redox states in order to characterize the frequency shifts measured for reduced porphycenes in certain skeletal vibrational modes. The observed resonance Raman behavior is generally consistent with the formation of the pi anion radical and pi dianion of traps-porphycene with C-2h symmetry upon reduction.