Table 4. Conductivity (in 10–3 G0) and LUMO–HOMO Gaps (in eV), Together with NICS(1) Values (in ppm) for the Molecules of Figure 10a.
structure | conductivity 10–3G0 | L–H gap (eV) | NICS(1) (ppm) |
---|---|---|---|
perylene | 1.6 (x), 0.9 (y) | 3.30 | –9.7 |
(a) | 1.8 | 4.42 | –9.7 |
(b) | 2.7 | 3.35 | –8.3 |
(c) | 7.0 | 2.55 | –2.4 |
(d) | 2.7 | 4.01 | –10.2 |
(e) | 23.5 | 1.93 | –2.9 |