Calculated frontier molecular orbital parameters of IND-24, IND-30, IND-40 and IND-42a.
| Comp. | HOMO (eV) | LUMO (eV) | Gap ΔE | IP (−HOMO) | EA (−LUMO) | η’ (IP − EA/)2 | M − (IP + EA)/2 | S 1/2η’ | X (IP + EA)/2 | ω (μ2/2η) |
|---|---|---|---|---|---|---|---|---|---|---|
| IND-24 | −6.09916 | −2.11759 | 3.981572 | 6.099163 | 2.117591 | 1.990786 | −4.10838 | 0.251157 | 3.917353 | 2.11961 |
| IND-30 | −5.8461 | −1.98861 | 3.857488 | 5.846097 | 1.988609 | 1.928744 | −3.91735 | 0.259236 | 3.962252 | 1.989074 |
| IND-40 | −5.87821 | −2.0463 | 3.831909 | 5.878207 | 2.046297 | 1.915955 | −3.96225 | 0.260967 | 3.962116 | 2.048514 |
| IND-42 | −5.87793 | −2.0463 | 3.831637 | 5.877935 | 2.046297 | 1.915819 | −3.96212 | 0.260985 | 3.962052 | 2.048519 |
a
Gap ΔE: LUMO–HOMO, IP (−HOMO): ionization potential, EA (−LUMO): electron affinity, X (IP + EA)/2: electronegativity, η (IP − EA/)2: chemical hardness, S (1/2η’): chemical softness, μ − (IP + EA)/2: chemical potential, ω (μ2/2η): electrophilic index.