1. Experimental Values of g and A Tensors of TEMPO under Ambient Conditions and Computed Theoretical Values.
| method | g x | g y | g z | A x (MHz) | A y (MHz) | A z (MHz) |
|---|---|---|---|---|---|---|
| exp. | 2.00955 | 2.00632 | 2.00240 | 19.2 | 19.2 | 98.1 |
| theo , | 2.01020 | 2.00643 | 2.00229 | 16.6 | 17.4 | 85.9 |
| theo , | 2.01020 | 2.00643 | 2.00229 | 16.6 | 17.4 | 85.9 |
a
Using the ωB97X-D/6-311+G(2df,p) structure computed with X-HCFF and P = 0.1 GPa.
b
Using the ωB97X-D/6-311+G(2df,p) optimized structure (no pressure).
c
g tensors computed with CCSD/6-311G(2df,p) with core electrons frozen and gauge origin placed in COM. The hyperfine constants were computed with TPSS0/6-31++G*.