TABLE 2.
Predicted H-bond length by DFT at B3LYP 6-311G (d,p) basis set for (A–F)C8.
| Parameter | A/C8 | B/C8 | C/C8 | D/C8 | E/C8 | F/C8 | |
|---|---|---|---|---|---|---|---|
| Polar group | OCH3 | CH3 | Cl | Br | F | NO2 | |
| H-bond length (Ǻ) | 1.60990 | 1.61146 | 1.63020 | 1.62782 | 1.62641 | 1.64674 | |
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