Table 1. Calculated excitation energies, oscillator strengths, and molecular orbital (MO) compositions for the low-lying excited states of NP4C, folded NP4C, NPM and NPMC.
Compound | State | Excitation energy (eV) | Oscillator strength | MO composition |
NP4C | S1 | 2.08 | 0.0000 | H → L (94.7%) |
S2 | 2.09 | 0.0000 | H-1 → L (93.9%) | |
S3 | 3.56 | 0.5205 | H-2 → L (94.0%) | |
Folded NP4C | S1 | 3.22 | 0.0451 | H → L (85.4%) |
S2 | 3.29 | 0.0494 | H-1 → L (75.7%) | |
S3 | 3.42 | 0.3477 | H-2 → L (72.3%) | |
NPM | S1 | 3.53 | 0.3860 | H → L (94.1%) |
NPMC | S1 | 3.34 | 0.0080 | H → L (76.0%) |
S2 | 3.42 | 0.2781 | H-1 → L (85.5%) |