Table 2.

Experimental and B3LYP (in water solution) g- and hf-tensor values for neutral and cation VIO radicals

	g ai	A i (N7)	A i (N3)	A i (N1)	A i (H1)	A i (H3)	A i (H7)
		mTb,c	mTb,c	mTb,c	mTb,c	mTb,c	mTb,c
VIO radical
Experimental
x	2.0066	2.532	0.143	NDd	0.050	0.128	NDd
y	2.0039	2.343	0.214	NDd	0.057	0.164	NDd
z	2.0020	4.589	0.268	NDd	0.086	0.257	NDd
Neutral radical
B3LYP/EPRII
x	2.0065	2.614	0.286	−0.020	−0.028	0.134	0.855
y	2.0034	2.430	0.297	−0.009	−0.029	0.171	0.722
z	2.0020	4.402	0.376	−0.003	0.037	0.266	1.703
B3LYP/TZVP
x	2.0067	2.568	0.283	−0.021	−0.028	0.134	0.814
y	2.0033	2.382	0.293	−0.009	−0.029	0.171	0.679
z	2.0019	4.469	0.375	−0.003	0.037	0.266	1.678
Cation radical
uB3LYP/EPRII
x	2.0103	1.095	0.055	−0.154	−0.003	0.088
y	2.0091	1.042	0.102	−0.133	−0.109	−0.133
z	2.0037	1.785	0.427	−0.031	0.044	0.259
uB3LYP/TZVP
x	2.0108	1.120	0.051	−0.156	−0.003	0.074
y	2.0094	1.060	0.100	−0.134	−0.106	−0.145
z	2.0038	1.872	0.439	−0.031	0.044	0.246

For atom numbering see Fig. 4

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

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

^cEuler angles calculated with best simulations are as follows: θ ₁ = 98.5°, θ ₂ = −147.8°, θ ₃ = −97.8°. The g- and hf-tensor values fit X-, Q- band, and HF EPR spectra equally well (Figs. 2, 4)

^dND, not determined. N1 has hf-tensor value too small to be measured. H7 it is not present in the experimental spectra