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. 2018 May 21;9(26):5709–5715. doi: 10.1039/c8sc01915k

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%)