Skip to main content
. 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 1.

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

molecule model aiso 2-C 1H (MHz) aiso 4-C 1H (MHz) aiso 5-C 1H (MHz)
imidazole+ (exp)55 37.0 30.0 30.5
imidazole A −40.3 −29.5 −29.5
imidazole+ B −37.4 −28.4 −35.6
BzaF radical (this work) −38.2 −33.1 n.a.
5-amino-Im C −29.5 −24.3 n.a.
5-amino-Im+ 1-NH D −34.1 −30.1 n.a.
1-N-methyl-5-amino-Im G −34.4 −30.3 n.a.
1-N-glyceraldehyde-5-amino-Im J −32.0 −25.5 n.a.
1-N-methanol-5-amino-Im L −33.0 −29.6 n.a.