Table 2. Hyperfine Couplings (MHz) Used for Horseradish EDNMR Spectral Simulations Presented in Figure 3.
W-band (94 GHz) | hyperfine
values (MHz) used in simulations |
||||
---|---|---|---|---|---|
hyperfine matrix | Mn1 | Mn2 | Mn3 | Mn4 | 1H |
[A11, A22, A33]—this work (open cubane) | [−104, −104, −97.5] | [−96.5, −96.5, −91.3] | –2.4 | –7.2 | 1 |
[A11, A22, A33]—Chrysina et al.17 (closed cubane) | [−104, −104, −97.5] | [−97, −102.5, −97] | [−96.5, −96.5, −91.3] | [28, 32, 127] | 1 |