Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7). Table 3. Experimental isomer shift (δ, mm s−1) and quadrupole splitting (ΔEQ, mm s−1) values for the 20 complexes alongside the predicted values with the density functionals TPSSh, B3LYP and PBE0. The temperatures T at which the experimental values were obtained are listed in Kelvin (K). The densities on which the isomer shift predictions are based are given in the Supporting Information (Table S7).
Isomer shift (mm s−1) Isomer shift (mm s−1) Isomer shift (mm s−1) Isomer shift (mm s−1) Quadrupole splitting (mm s−1) Quadrupole splitting (mm s−1) Quadrupole splitting (mm s−1) Quadrupole splitting (mm s−1)
# Texp (K) Exp. TPSSh B3LYP PBE0 Exp. TPSSh B3LYP PBE0 Ref.
1 4.2 0.27 0.167 0.246 0.205 1.840 1.691 1.644 1.626 98
2 77 0.325 0.323 0.438 0.382 0.390 -0.380 -0.348 -0.329 115
3 77 0.341 0.364 0.478 0.421 0.230 -0.271 -0.230 -0.210 115
4 80 0.27 0.233 0.355 0.301 1.00 -0.946 -0.970 -0.937 116
5 4.2 1.032 1.003 1.052 1.004 4.008 4.029 4.192 4.153 117
6 80 1.110 0.993 1.065 1.021 2.512 3.153 3.362 3.358 118
7 80 1.112 1.018 1.082 1.038 2.540 -2.964 -3.267 -3.330 119
8 4.2 1.05 0.983 1.059 1.015 4.25 3.842 4.303 4.310 105
9 4.2 0.62 0.629 0.697 0.665 1.71 -3.369 -3.311 -3.240 106
10 4.2 0.52 0.610 0.679 0.648 1.51 -3.421 -3.358 -3.283 120
11 77 0.067 0.104 0.187 0.132 1.76 1.990 2.110 2.096 115
12 77 0.100 0.138 0.218 0.162 1.67 2.091 2.229 2.218 115
13 4.2 0.076 0.058 0.149 0.093 3.32 -2.950 -3.361 -3.350 121
14 80 0.286 0.344 0.400 0.331 2.241 -1.971 -2.161 -2.147 108
15 4.2[a] 0.26 0.306 0.366 0.305 2.15 -1.951 -2.163 -2.131 109
16 4.2 -0.04 -0.089 -0.014 -0.073 0.93 0.780 0.954 0.987 122
17 80 -0.04 -0.143 -0.070 -0.119 -1.76 -1.639 -1.646 -1.763 123
18 4.2[b] -0.29 -0.457 -0.385 -0.424 1.53 1.165 1.239 1.285 112
19 4.2 -0.042 -0.060 -0.025 -0.081 0.897 -0.889 -0.924 -0.990 124
20 70 0.39 0.381 0.314 0.300 1.36 -0.560 -0.921 -0.378 125
[a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T. [a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T. [a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T. [a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T. [a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T. [a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T. [a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T. [a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T. [a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T. [a] Applied magnetic field of 6 T. [b] Applied magnetic field of 7 T.