Research Article
Exploring the Ruthenium-Ligands Bond and Their Relative Properties at Different Computational Methods
Table 11
The IR vibrations of the Ru-L bonds at different computational methods.
| | | B3LYP | CCSD | MP2 | PBE |
| | Ru-C | 607.77 | 23.49 | β(HRuH), (Ru-C) | 587.27 | 33.46 | (Ru-C) | 682.24 | 1.95 | (Ru-C) | 632.97 | 22.6 | β(HRuH), (Ru-C) | | 502.22 | 2.38 | (HRuCH), (Ru-C) | 530.62 | 7.1 | β(HRuH), (Ru-C) | | Ru-N | 718.99 | 9.77 | (Ru-N), (Ru-H) | 623.52 | 16.36 | (Ru-N) | 662.65 | 28.79 | β(HRuH), (Ru-N) | 714.95 | 10.13 | (Ru-N) | | 482.35 | 1.01 | (Ru-N) | 495.39 | 7.38 | (Ru-N) | 656.08 | 13.7 | β(HRuH), (Ru-N) | | Ru-O | 717.81 | 13.71 | (Ru-O) | 634.12 | 15.86 | (Ru-O) | 705.74 | 7.5 | (Ru-O) | 688.89 | 23.95 | (Ru-O) | | Ru-Cl | 435.29 | 21.95 | (Ru-Cl) | 591.33 | 6.44 | (Ru-Cl) | 657.32 | 37.6 | (Ru-Cl) | 323.31 | 10.22 | (Ru-Cl) | | 447.84 | 34.33 | (Ru-Cl) | | Ru-P | 282.03 | 1.71 | (Ru-P) | 239.39 | 3.95 | (Ru-P) | 445.35 | 2.32 | (Ru-P) | 279.37 | 10.25 | (RuHPH), (Ru-P) | | 234.42 | 7.11 | (RuHPH), (Ru-P) | | Ru-S | 411.94 | 4.01 | (Ru-S) | 326.19 | 4.24 | (Ru-S) | 357.49 | 24.96 | (RuHSH), (Ru-S) | 408.66 | 3.11 | (Ru-S) | | 373.11 | 5.97 | (RuHSH), (Ru-S) | 385.96 | 19.99 | (Ru-S) |
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is stretching, β is bending, is torsional, and is out-of-plane torsional.
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