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. 2016 Dec 16;120(51):29463–29475. doi: 10.1021/acs.jpcc.6b09532

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
a

Labelling of structures as shown in Figure 10.