Table 2.
Experimental and DFT-Predicted 1H HFI for Amino-Type Radicals
| molecule | model | aiso 1H (MHz) |
|---|---|---|
| NH2 (exp)60 | 76.5 | |
| NH2 (DFT) | −61.3 | |
| BzaF radical | ≈ −12 | |
| 5-amino-Im | C | −17.4 |
| 1-N-methyl-5-amino-Im | G | −20.0 |
| 1-N-glycoladehyde-5-amino-Im | M | −27.4 |
| 1-N-(β-hydroxylpropan-α-al)-5-amino-Im | N | −27.1 |