Research Article
One and Multiple Bonds Interatomic Spin-Spin Coupling in η6-Cymene Ru(II) of 3,5-Dimethyl-, 3,5-Dicarboxylic-, and 5-Phenyl-pyrazole Derivatives
Table 4
The isotropic and anisotropic shielding tensor of selected atoms of interest in the complexes.
| | 1a | 1b | 2a | 2b | 3a | 3b | 4a | 4b | 5a | 5b | 6 |
| | Isotropic | Ru | −3579.05 | −4052.62 | −3779.82 | −4329.67 | −3878.80 | −4817.44 | −3990.26 | −4956.22 | −4157.77 | −5180.49 | −4198.88 | C | 84.02 | 72.18 | 97.57 | 119.09 | 113.37 | 113.63 | 112.19 | 114.26 | 115.81 | 95.32 | 94.34 | Cl/O/Np | 1092.32 | 345.21 | 1056.76 | 347.52 | 1090.80 | 362.02 | 1071.29 | 364.57 | 1041.85 | 385.12 | 55.17 | N | 15.41 | 37.09 | −25.88 | −6.79 | 23.40 | 41.88 | 13.14 | 35.95 | 14.61 | 29.47 | 8.15 | N | 50.81 | 69.66 | 20.66 | 52.98 | 53.51 | 55.49 | 52.16 | 51.46 | 49.17 | 48.07 | 28.49 | Hc | 26.78 | 26.11 | 25.96 | 25.95 | 26.22 | 25.38 | 26.13 | 25.51 | 26.41 | 26.12 | 25.05 | Hz | 25.50 | 25.07 | 23.94 | 23.91 | 25.15 | 24.70 | 25.24 | 24.71 | 24.94 | 24.53 | 24.67 | C4 | 85.80 | 83.35 | 76.86 | 79.73 | 81.46 | 78.99 | 80.33 | 79.24 | 80.20 | 79.38 | 77.79 | Hn | 19.07 | 22.60 | 17.29 | 21.13 | | | | | | | | Cl | 1103.90 | 993.23 | 1043.74 | 950.90 | | | | | | | |
| | Anisotropic | Ru | 6354.73 | 6985.62 | 6498.56 | 7253.65 | 6037.92 | 7308.65 | 6076.09 | 7374.64 | 6342.14 | 7391.59 | 6402.18 | C | 142.17 | 158.38 | 115.22 | 120.69 | 111.24 | 126.25 | 111.68 | 126.21 | 114.64 | 113.19 | 119.93 | Cl/O/Np | 378.43 | 117.72 | 290.77 | 155.04 | 350.71 | 113.78 | 355.15 | 110.23 | 441.50 | 264.39 | 224.00 | N | 218.70 | 162.05 | 324.97 | 263.88 | 165.09 | 134.85 | 127.97 | 119.33 | 177.02 | 151.81 | 100.63 | N | 133.67 | 95.86 | 196.55 | 112.14 | 101.69 | 98.38 | 97.43 | 98.05 | 114.64 | 114.75 | 77.13 | Hc | 6.21 | 6.13 | 6.45 | 6.09 | 4.97 | 4.10 | 4.42 | 4.33 | 5.45 | 6.98 | 3.08 | Hz | 4.06 | 4.10 | 5.36 | 4.87 | 3.91 | 4.23 | 3.86 | 4.40 | 5.20 | 4.59 | 4.32 | C4 | 89.45 | 100.23 | 127.83 | 132.19 | 91.93 | 97.33 | 89.69 | 102.12 | 113.69 | 117.32 | 99.46 | Hn | 21.10 | 8.88 | 22.25 | 7.07 | | | | | | | | Cl | 438.67 | 429.75 | 269.22 | 521.67 | | | | | | | |
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