Table 5.
Mean geometrical parameters of OET-meta/para-ArylPP and out-of-plane and in-plane distortion magnitudes.
| Compound | 26 | 27 | 28 | 29 | 33 | 36 | 37 | Units |
|
| ||||||||
| pyrrole tilt | 28.0 | 28.4 | 31.2 | 32.9 | 29.0 | 29.0 | 31.1 | º |
| N–N dist. (adj) |
2.70 | 2.71 | 2.71 | 2.72 | 2.73 | 2.71 | 2.71 | Å |
| N–N dist. (opp) |
3.77 | 3.80 | 3.80 | 3.81 | 3.83 | 3.78 | 3.79 | Å |
| ΔCmesoa | 0.03 | 0.32 | 0.13 | 0.15 | 0.03 | 0.22 | 0.22 | Å |
| ΔCalphab | 0.5 | 0.47 | 0.51 | 0.53 | 0.5 | 0.5 | 0.5 | Å |
| ΔCbetac | 1.21 | 1.13 | 1.28 | 1.32 | 1.21 | 1.21 | 1.26 | Å |
| Δipd | 1.06 | 1.03 | 1.22 | 1.28 | 1.09 | 1.14 | 1.24 | Å |
| B1g | 0.07 | 0.05 | 0.02 | 0.00 | 0.06 | 0.12 | 0.04 | Å |
| Eu(x) | 0.08 | 0.00 | 0.07 | 0.00 | 0.05 | 0.00 | 0.05 | Å |
| A1g | 1.06 | 0.99 | 1.21 | 1.27 | 1.08 | 1.11 | 1.21 | Å |
| A2g | 0.00 | 0.27 | 0.11 | 0.17 | 0.04 | 0.21 | 0.22 | Å |
| Δoope | 3.73 | 3.58 | 3.93 | 4.06 | 3.72 | 3.78 | 3.91 | Å |
| B2U (sad) | 3.73 | 3.46 | 3.91 | 4.04 | 3.72 | 3.72 | 3.86 | Å |
| B1u (ruf) | 0.00 | 0.92 | 0.35 | 0.45 | 0.1 | 0.66 | 0.61 | Å |
| A2U (dom) | 0.11 | 0.06 | 0.01 | 0.00 | 0.04 | 0.14 | 0.04 | Å |
aAverage displacement of meso-carbon atoms from the xy plane, (C5, C10, C15, and C20) relative to the 24-atom mean porphyrin plane (mean plane defined as Δz = 0). bAverage displacement of α-carbon atoms from the xy plane (C1, C4, C6, C9, C11, C14, C16, C19) relative to the 24-atom mean porphyrin plane (Δz = 0). cAverage displacement of β-carbon atoms from the xy plane (C2, C3, C7, C8, C12, C13, C17, C18) relative to the mean porphyrin plane (Δz = 0). dAverage deviation of the 24-atom macrocycle (x,y coordinates) from the mean porphyrin plane, based on the least-squares method (mean plane defined as Δx and Δy = 0). eAverage deviation of the 24-atom macrocycle (z coordinates) with respect to the least-squares plane (mean plane defined as Δz = 0) [54].