[1]. Yuan, D.; Li, Y.; Li, W.; Li, S. Structures and Properties of Large Supramolecular Coordination Complexes Predicted with the Generalized Energy-Based Fragmentation Method. Phys. Chem. Chem. Phys. 2018, 20 (45), 28894–28902. https://doi.org/10.1039/C8CP05548C.
| Type[a] | Fe2+ -Coord. | Ru2+ -Coord. | Zn2+ -Coord. |
|---|---|---|---|
| 3', 5' | 9.68 | 9.50 | 9.38 |
| 3, 3" | 9.16 | 9.12 | 9.17 |
| 4, 4" | 8.71 | 8.67 | 8.86 |
| 5, 5" | 7.79 | 7.91 | 8.09 |
| 6, 6" | 7.81 | 7.78 | 8.47 |
[a] See Figure 5 in Ref.[1]
| Mode | Frequency/cm^-1 | Assignment |
|---|---|---|
| 1 | 2884 | sym. sp3C–H stretching |
| 2 | 2243-2227 | C-C triple bond stretching |
| 3 | 1675 | C=O stretching |
| 4 | 1583 | asym. pyridine ring stretching |
| 5 | 1469 | sp2C–sp2C stretching + sp2C–N stretching |
| 6 | 1057 | B–F stretching + sp2C–H in-plane bending |
| 7 | 823 | sp3C–H bending |
| 8 | 674 | sp2C–H bending |
最近修改 1103004, 2020-12-02