Table 5.
The energies (referenced to vacuum) of the HOMO and the LUMO of (EDOT)n-Ber+-(EDOT)n isomers where EDOT is ethylenedioxythiophene and Ber+ is berberine cation, with the respective energy gaps (Eg).
| EHOMO/eV | ELUMO/eV | Eg/eV | |
|---|---|---|---|
| Structure A | |||
| (EDOT)-(Ber+)-(EDOT) | − 6.4374 | − 3.5179 | 2.9195 |
| (EDOT)2-(Ber+)-(EDOT)2 | − 5.6926 | − 3.2727 | 2.4199 |
| (EDOT)3-(Ber+)-(EDOT)3 | − 5.2001 | − 3.1777 | 2.0224 |
| Structure B | |||
| (EDOT)-(Ber+)-(EDOT) | − 6.1914 | − 2.8457 | 3.3457 |
| (EDOT)2-(Ber+)-(EDOT)2 | − 5.4700 | − 2.7467 | 2.7233 |
| (EDOT)3-(Ber+)-(EDOT)3 | − 4.8907 | − 2.7532 | 2.1375 |
| Structure C | |||
| (EDOT)-(Ber+)-(EDOT) | − 6.2036 | − 3.0003 | 3.2033 |
| (EDOT)2-(Ber+)-(EDOT)2 | − 5.3113 | − 2.8074 | 2.5039 |
| (EDOT)3-(Ber+)-(EDOT)3 | − 4.9089 | − 2.7780 | 2.1309 |