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. 2015 Apr 27;137(20):6670–6679. doi: 10.1021/jacs.5b03249

Table 3. 14N Hyperfine and Nuclear Quadrupole Interaction Parameters for P1 and P2a.

    Ax [MHz] Ay [MHz] Az [MHz] α β γ Q [MHz] η α β γ
P1 N 1.8 ± 0.3 2.1 ± 0.3 6.8 ± 2.8 19° –145° 2.30 ± 0.01 0.79 ± 0.18 81° 91° 135°
P2 Next 0.8 ± 0.2 1.1 ± 0.2 3.5 ± 1.4 33° 91° 180° 2.25 ± 0.01 0.75 ± 0.20 93° 45° 90°
Nint 0.5 ± 0.2 0.6 ± 0.2 1.9 ± 1.4 30° 92° 180° 2.35 ± 0.01 0.80 ± 0.20 93° 45° 90°
a

The hyperfine and nuclear quadrupole couplings were determined by fitting of the experimental data as described in the Supporting Information. The tensor orientations used in the simulations are derived from DFT calculations on the triplet states of P1 and P2 in the absence of pyridine. The standard deviations indicate the distribution of values used in the simulations; there is an additional error on the center of the distribution of about 0.3 MHz for Ax and Ay, of 0.1 MHz for Az, of 0.05 MHz for Q, and of 0.1 on η.