Time-dependent density functional theory investigation of electronic excited states of tetraoxaporphyrin dication and porphycene
- 化学化工－已发表论文 
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.