Table 4.
Ionization potential (IP), electron affinity (EA), polarizability (α), electronegativity (χ=(IP+EA)/2), and HOMO and LUMO of interacting monomers calculated at M062x/cc-pVDZ level.
| species | IP/eV | EA/eV | χ/eV | α/Å3 | εHOMO/au | εLUMO/au |
|---|---|---|---|---|---|---|
| PhH | 9.2288 | −1.7910 | 3.7189 | 3.6236 | −0.30382 | 0.03115 |
| PhOH | 8.3321 | −1.6782 | 3.3269 | 3.8562 | −0.27477 | 0.02901 |
| PhNH2 | 7.5354 | −1.8091 | 2.8631 | 4.1986 | −0.25340 | 0.03623 |
| PhNO2 | 10.4878 | 0.5676 | 5.5277 | 4.2298 | −0.33466 | −0.04646 |
| TCNE | 11.5503 | 3.0390 | 7.2946 | 4.8651 | −0.39017 | −0.14781 |
| TTF | 6.3633 | −0.4133 | 2.9750 | 7.4591 | −0.21126 | 0.00752 |
| DMPD | 6.0516 | −1.9320 | 2.0598 | 7.6000 | −0.19928 | 0.04506 |
| TCNQ | 9.2256 | 3.4317 | 6.3286 | 7.8983 | −0.31521 | −0.15073 |
| TNF | 9.8615 | 2.5976 | 6.2295 | 8.8690 | −0.34291 | −0.11547 |
| C110H30 | 4.5270 | 3.4630 | 3.9950 | 45.5361 | −0.15497 | −0.13978 |