Equilibrium structural parameters of all the model MOFs optimized at B3LYP-D3 method.
| Structural parameters | Dicarboxylate ligand in the model MOFs | ||||
|---|---|---|---|---|---|
| BDC | DFBDC | TFBDC | DMBDC | NDC | |
| r 1 (Å) | 1.989 | 1.975 | 2.002 | 2.006 | 1.967 |
| r 2 (Å) | 1.989 | 2.008 | 2.002 | 2.009 | 1.967 |
| r 3 (Å) | 1.989 | 2.008 | 2.002 | 1.965 | 2.005 |
| r 4 (Å) | 1.989 | 1.976 | 2.002 | 1.958 | 2.005 |
| r 5 (Å) | 1.997 | 1.999 | 2.004 | 1.998 | 1.997 |
| r 6 (Å) | 1.999 | 1.999 | 2.008 | 2.002 | 2.001 |
| R Cu−N (Å) | 2.184 | 2.182 | 2.193 | 2.184 | 2.184 |
| Cu1–Cu2 (Å) | 10.926 | 10.969 | 10.932 | 10.944 | 10.936 |
| Cu1–Cu3 (Å) | 2.658 | 2.662 | 2.656 | 2.842 | 2.659 |
| O5–Cu1–O1 (°) | 168.7 | 169.1 | 168.7 | 168.9 | 168.5 |
| O7–Cu3–O3 (°) | 168.7 | 168.0 | 168.7 | 168.5 | 168.8 |
| Cu1–O1–C4 (°) | 122.8 | 123.0 | 121.5 | 121.6 | 123.9 |
| Cu3–O3–C4 (°) | 122.8 | 122.5 | 121.5 | 124.2 | 121.7 |
| Cu2–O2–C3 (°) | 122.8 | 122.5 | 121.5 | 121.6 | 123.9 |
| Cu4–O4–C3 (°) | 122.8 | 123.1 | 121.5 | 124.2 | 121.8 |
| H1–C1–C2 (°) | 118.8 | 119.2 | — | 118.1 | 119.1 |
| F–C–C (°) | — | 122.6 | 120.5 | — | — |
| O–C–C (°) | — | — | — | 122.8 | — |
| C–C–C (°) | — | — | — | — | 122.5 |