Table 2. Calculated structural and hole transport properties of selected molecules.
| Pentacene | 1(xtal) | 1(DNP) | 1(G) | 2 (G) | 2 (xtal) | 7(G) | |
|---|---|---|---|---|---|---|---|
| dT1 (Å) | 4.734 | 4.886 | 5.025 | 4.953 | 4.984 | 4.877 | 5.617 |
| VT1 (eV) | 0.0967 | 0.0940 | 0.0975 | 0.0967 | 0.1020 | 0.1023 | 0.0536 |
| dT2 (Å) | 5.199 | 5.148 | 5.284 | 5.219 | 5.273 | 5.202 | 5.644 |
| VT2 (eV) | 0.0640 | 0.0290 | 0.0545 | 0.0553 | 0.0589 | 0.0597 | 0.0390 |
| dP (Å) | 6.275 | 6.187 | 6.401 | 6.356 | 6.444 | 6.225 | 7.198 |
| VP (eV) | 0.0417 | 0.081 | 0.0552 | 0.0690 | 0.0415 | 0.0687 | 0.00118 |
| dL (Å) | 14.10 | 16.210 | 16.499 | 16.227 | 21.203 | 20.824 | 19.601 |
| VL (eV) | 0.0008 | 0.0013 | 0.00026 | 0.00025 | 0.00018 | 0.00027 | 0.00021 |
|
μ+ (cm2 V−1 s−1) |
2.20 |
1.90 |
1.64 |
1.69 |
3.34 |
3.36 |
1.45 |
The hole mobility, μ+, calculated at 300 K based on the B3LYP/6–311+G(d,p) reorganization energies (Table 1) and B3LYP/6–31G(d,p) transfer integrals, V. The distances, d, are the monomer centre-of-mass distances for each dimer. Results for 1 include the experimental crystal structure from Yamamoto and Takimiya ('xtal'), and the calculated results using PBE/DNP charges ('DNP') and B3LYP/6–311+G(d,p) charges ('G'). Results for 2 include the powder X-ray diffraction-calculated structure (xtal) (this work) and B3LYP/6–311+G(d,p) charges ('G'). Results for 7 are calculated using B3LYP/6–311+G(d,p) charges.