Table 2. 1H Experimental and Computed Values of Monomeric Hydroxo CuII Species in Cu-CHAa.
| 1H | aiso | T1 | T2 | T3 | α, β, γ |
|---|---|---|---|---|---|
| experimentalb | –2.0 | –11.0 | –2.5 | 13.5 | *, 14, 93 |
| computedc | –1.1 | –12.1 | –1.2 | 13.4 | –127, 26, 94 |
a
Hyperfine constants are in MHz; Euler angles in degrees.
b
Uncertainties of 1 MHz and 10° are estimated for the hyperfine couplings and Euler angles, respectively. *α angle was found immaterial.
c
The computed values were obtained at the DLPNO-CCSD/cc-pwCVQZ level of theory. Euler angles relating HA- and g-tensors were calculated at the B2PLYP/EPR-III level of theory.