Table 1.

Experimental and B3LYP (in water solution) g- and hf-tensor values for ABTS cation radical

	g ai	A i (N2)	A i (N2′)	A i (N33′)	A i (H44′)	A i (H55′)	A i (H77′)	A i (H10-10′)b	A i (H10-10′)b
		mT c,d	mT c,d	mT c,d	mT c,d	mT c,d	mT c,d	mT c,d	mT c,d
ABTS radical
Experimental
Isoe	2.0043	0.399	0.399	0.315	0.078	0.024	0.024	0.220	0.150
x	2.0057	1.180	1.180	0.800
y	2.0043	0.026	0.026	0.080
z	2.0028	0.013	0.013	0.072
Cation radical
B3LYP/EPRII
Iso	2.0043	0.286	0.285	0.274	−0.085	0.008	0.048	0.237	0.121
x	2.0068	1.083	1.079	0.779	−0.026	0.036	0.093	0.321	0.226
y	2.0039	−0.106	−0.106	0.025	−0.113	0.002	0.033	0.208	0.100
z	2.0022	−0.119	−0.119	0.172	−0.117	−0.014	0.018	0.182	0.038
B3LYP/TZVP
Iso	2.0045	0.260	0.258	0.247	−0.079	0.008	0.046	0.221	0.110
x	2.0074	1.088	1.084	−0.761	−0.022	0.035	0.091	0.305	0.215
y	2.0039	−0.148	−0.148	−0.006	−0.107	0.003	0.031	0.191	0.090
z	2.0021	−0.161	−0.162	−0.014	−0.110	−0.014	0.015	0.167	0.027

For atom numbering see Fig. 3

^aThe g-tensor principal values (g _{x, y, z}) are given with a maximum error of ±0.0001

^bThe labels “Ha” and “Hb” have been used because the hf-tensor principal values of the two protons of C10 (and also of C10′) are different

^cEstimated error of ±0.05 mT for the hf-tensor principal components

^dThe g- and hf-tensor values fit the X-band and HF EPR spectra equally well (Figs. 3, 5)

^eIsotropic values are referred to room temperature spectra