Table 1. Possession Percentage That Each Component Occupied in the Frontier Molecular Orbitals of B2 and B3.
| pyrene (%) | acetylene (%) | benzene (%) | imine (%) | N,N-diethylaniline (terminal group %) | ||
|---|---|---|---|---|---|---|
| B2 | HOMO | 57 | 10 | 13 | 6 | 14 |
| LUMO | 88 | 6 | 4 | 1 | 1 | |
| B3 | HOMO | 59 | 9 | 13 | 5 | 14 |
| LUMO | 85 | 6 | 5 | 2 | 2 |