. Author manuscript; available in PMC: 2019 Mar 26.

Published in final edited form as: J Am Chem Soc. 2018 Sep 27;140(40):12798–12807. doi: 10.1021/jacs.8b05686

Table 2.

Experimental and DFT-Predicted ¹H HFI for Amino-Type Radicals

molecule	model	a_iso 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