Table 2.
DFT(PBE0)/Def2‐SVP calculated electronic properties of axle 1, 1⊂22 and 1⊂22 at both the optimised ground and excited S1 state geometries.
|
Entry |
|
1 |
1⊂2 |
1⊂22 |
|---|---|---|---|---|
|
|
Ground state geometry |
|||
|
1 |
HOMO [eV] |
−5.41 |
−5.14 |
−5.09 |
|
2 |
LUMO [eV] |
−1.71 |
−1.65 |
−1.65 |
|
3 |
S1 (f) [eV][a] |
3.17 (0.316) |
3.00 (0.272) |
2.91 (0.271) |
|
4 |
T1 [eV] |
2.83 |
2.70 |
2.63 |
|
5 |
T2 [eV] |
3.11 |
3.10 |
3.10 |
|
|
Excited state (S1) geometry |
|||
|
6 |
S1 (f) [eV][a] |
2.33 (0.000) |
2.06 (0.000) |
1.99 (0.000) |
|
7 |
T1 [eV] |
2.32 |
2.06 |
1.99 |
|
8 |
T2 [eV] |
2.74 |
2.78 |
2.79 |
[a] Values in parentheses refer to the oscillator strength of the S0–S1 transition.