TABLE 2.
Summary of MPO, individual design properties, and BDE analysis results for the machine-drawn design examples (D1–D3) and recombination with frequently appearing structural patterns (R1–R3).
| Design | MPO | E HOMO (eV) | E LUMO (eV) | λ h (eV) | T g (°C) | Weakest BDE (kcal/mol) | |||
|---|---|---|---|---|---|---|---|---|---|
| S 0 | T 1 | Cation | Anion | ||||||
| D1 | 0.78 | −5.77 | −2.75 | 0.12 | 125 | 85.5 | 44.4 | 108.6 | 51.0 |
| D2 | 0.72 | −5.43 | −2.44 | 0.18 | 120 | 109.8 | 53.1 | 130.6 | 91.6 |
| D3 | 0.95 | −5.57 | −2.61 | 0.14 | 168 | 70.7 | 18.5 | 78.3 | 41.9 |
| R1 | 0.88 | −5.36 | −2.49 | 0.08 | 158 | 63.5 | 3.8 | 78.2 | 43.4 |
| R2 | 0.97 | −5.59 | −2.42 | 0.05 | 184 | 70.0 | 6.1 | 81.2 | 41.2 |
| R3 | 0.95 | −6.06 | −2.60 | 0.14 | 164 | 111.3 | 55.3 | 130.9 | 106.7 |