Table 1. Representative UV–Vis Absorption Peak Positions (in eV) and Transition Oscillator Strengths (Dimensionless, in Parentheses) of HACs with Simple Pyridine Moieties.
| peak | pyridine C5H5N | acridine C13H9N | HAC[5,1]N@3a C21H13N | HAC[7,1]N@4a C29H17N | configurationa |
|---|---|---|---|---|---|
| A | 7.56 (0.44) | 5.37 (1.71) | 4.38 (3.05) | 3.82 (4.11) | HOMO – 2 → LUMO |
| HOMO → LUMO + 2 | |||||
| B | 5.64 (0.03) | 3.95 (0.05) | 3.26 (0.10) | 2.91 (0.18) | HOMO – 2 → LUMO |
| HOMO → LUMO + 2 | |||||
| C | 4.91 (0.00) | 3.35 (0.05) | 1.98 (0.04) | 1.25 (0.03) | HOMO → LUMO |
| D | 7.84 (0.00) | 3.75 (0.00) | 3.19 (0.00) | 2.89 (0.00) | n → LUMO |
| E | 8.26 (0.00) | 5.24 (0.00) | 4.94 (0.00) | 4.34 (0.00) | n → LUMO + 1 |
a
MO numbering according to HAC[5,1]N@3a.