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. 2021 Oct 6;60(20):15141–15150. doi: 10.1021/acs.inorgchem.1c01123

Table 1. Triplet Parameters Obtained from the Simulations of the TR-EPR Spectra when Two Species are Present; Each Row Reports Two Sets of Parametersa.

  |D| |E| |E/D| Px/Py/Pz %
P0 0.111 0.030 0.270 0.80:0.00:0.20 100
P1 0.098 0.019 0.194 0.00:0.49:0.51 >95
  0.111 n.d. n.d. n.d. n.d.
GdP1 0.098 0.019 0.194 0.00:0.39:0.61 >95
  0.111 n.d. n.d. n.d. n.d.
1 & Gd1 0.092 0.017 0.185 0.00:0.00:1.00 63
  0.111 0.013 0.117 1.00:0.00:0.00 37
2 0.090 0.008 0.089 0.07:0.00:0.93 62
  0.100 0.024 0.240 0.93:0.07:0.00 38
Gd2 0.090 0.008 0.089 0.00:0.02:0.98 73
  0.100 0.024 0.240 0.90:0.00:0.10 27
3 0.074 0.016 0.216 0.79:0.21:0.00 100
Gd3 0.070 0.016 0.229 0.49:0.51:0.00 100
a

Absolute values of the ZFS parameters |D| and |E| (cm–1); |E/D| ratio; triplet sublevel population (Px, Py, and Pz); relative amount of each spectral component (%). The g tensor for all is gxx = 2.006, gyy = gzz = 2.009. n.d. = not determined.