Results from DFT simulations, including polarizabilities, dipole moments, dihedral angles, 3D molecular sizes, and aspect ratios of the target compoundsa.
| Compound | Δα | μ | Θ | Molecular 3D size | |||
|---|---|---|---|---|---|---|---|
| L | W | H | L/W | ||||
| A1 | 630.21 | 5.92 | 36.24 | 24.94 | 8.35 | 5.77 | 2.987 |
| A2 | 640.7 | 6.01 | 36.62 | 26.33 | 8.08 | 6.86 | 3.259 |
| A3 | 644.32 | 5.98 | 36.62 | 27.18 | 8.28 | 6.79 | 3.283 |
| B1 | 601.9 | 6.3 | 54.75 | 25 | 8.89 | 6.01 | 2.812 |
| B2 | 606.27 | 6.42 | 54.25 | 26.26 | 9.14 | 6.72 | 2.873 |
| B3 | 601.44 | 6.42 | 53.96 | 26.99 | 9.31 | 6.6 | 2.899 |
| C2 | 632.07 | 6.21 | 36.62 | 26.17 | 7.935 | 6.86 | 3.298 |
| C3 | 648.44 | 6.22 | 36.29 | 27.33 | 7.84 | 6.80 | 3.487 |
a
Δα: polarizability; μ: dipole moment; θ: dihedral angle; L: length; W: width; H: height; L/W: aspect ratio.