Table 2.
HFCCs values in Gauss (G) obtained by theory and experiment. B3LYP/6-31G* method has been used for the calculation.
| Molecule | Radical | Atoms | HFCC (G) | |||
|---|---|---|---|---|---|---|
|
|
||||||
| Theory | Expa | |||||
|
|
||||||
| AIso | AAniso | Total | ||||
|
| ||||||
| P | -12.31 | -0.47 | -12.78 | ca. 23 | ||
| -P-S∸Cl | 0.05 | -12.26 | ||||
| 0.42 | -11.89 | |||||
|
|
||||||
| 35Cl | 22.41 | -24.25 | -1.84 | 0 | ||
| -24.20 | -1.79 | 0 | ||||
| 48.46 | 70.87 | 67b | ||||
|
|
||||||
| DMP | P1 | -8.92 | -0.88 | -9.80 | (6.0, 9.0, | |
| -0.27 | -9.19 | 7.0) | ||||
| [-P-S∸S-P-]- | 1.15 | -7.77 | ||||
|
|
||||||
| P2 | -11.33 | -0.56 | -11.89 | (16.0, | ||
| -0.22 | -11.56 | 16.0, 17.0) | ||||
| 0.77 | -10.56 | |||||
|
| ||||||
| P1 | -0.14 | -1.87 | -2.01 | (2.0, 4.0, | ||
| -1.09 | -1.23 | 4.0) | ||||
| (AsAs)c | [-P-S∸S-P-]- | 2.96 | 2.82 | |||
|
|
||||||
| P2 | -13.47 | -0.90 | -14.37 | (14.0, | ||
| -0.25 | -13.72 | 16.0, 14.0) | ||||
| 1.15 | -12.32 | |||||
a
Experiment gives the magnitude but not the sign of the coupling.
b
The5 Cl isotope has 75% abundance.
c
Geometry was fully optimized using the M06-2×/6-31G** method.