Journal of Physical Chemistry A, Vol.108, No.43, 9453-9460, 2004
Time-dependent density functional theory investigation of electronic excited states of tetraoxaporphyrin dication and porphycene
The electronic ground state and the singlet vertical excited states of tetraoxaporphyrin dication (TOPDC) and porphycene have been investigated by using time-dependent density functional theory (TDDFT) for the first time. The solvation effects on the excitation energies for TOPDC in 96% H2SO4 and porphycene in 2-methyltetrahydrofuran are taken into account by using the polarized continuum model (PCM). The TDDFT-PCM computed results show an obvious red shift of the excitation energies of the B (Soret) bands, leading to a much better agreement with the UV/vis absorption spectra in solutions than the previous semiempirical calculations in vacuo.