Table 2.
Gas Phase Computational Data for compounds 1 and 3a
| Compound | 1 | 3 | ||
|---|---|---|---|---|
| Species | H2A | A2− | H2A | A2− |
| S1 (eV) | 3.18 | 2.48 | 3.25 | 1.91 |
| 7Bg –> 7Au c | (2.33)b | (2.39)b | (2.21)b | (0.061)b |
| S6 (eV) | 3.13 | |||
| 6Bg –> 7Au c | (1.74) b | |||
| Exp (eV)d | 3.42 (S1) | 3.15 (S1) | 3.49 (S1) | 3.04 (S1)e |
| 3.42 (S6) | ||||
| HOMO (eV) (7Bg) | −5.22 | 0.73 | −5.50 | 0.44 |
| LUMO (eV) (7Au) | −1.96 | 3.21 | −2.18 | 2.69 |
| HOMO-LUMO Gap (eV) | 3.27 | 2.48 | 3.32 | 2.26 |
a
TDDFT/B3LYP/6-311+G(2d,2p)//B3LYP/6-311+G(2d,2p) level of theory.
b
Oscillator strength in parantheses.
c
Major component of the CI description.
d
Experimental vertical absorption energy.
e
from excitation spectrum.