. Author manuscript; available in PMC: 2011 Jul 22.

Published in final edited form as: J Phys Chem B. 2010 Jul 22;114(28):9289–9299. doi: 10.1021/jp103403p

Table 1.

Hyperfine couplings and g-values for the neutral aminyl radicals found in 3′-AZT and in 5′-AZT at 77 K

Radical	Hyperfine couplings (G)					g-value (exp)
3′-AZT T(C3′)-NH•		Exp	Theory			g_\|\| = 2.0020, g_⊥ =2.0043
	H3′ (β-proton, isotropic)	41	40
	N1′-H′ (α-proton)	(,,−28)^a,^b	(−39.5, 0.4, −26.4)
	N1′-coupling	(0, 0, 37.5 )	(0, 0, 41.4)
5′-AZT T(C5′)-NH•	β-protons, (H5′, H5″)	Sum 91 ^d	Angle	A(H5′, H5″)	Sum	g_\|\| = 2.0020, g_⊥ =2.0043
			40°	(30,57)	87 G
			60°	(50,42)	92 G
			80°	(62,23)	85 G
	N5′-H″ (α-proton)	(, , −30)^a, ^b	(−39.8, 0.4, −26.7)
	N5′-coupling	(0, 0, 43)	(0, 0, 41.8) G

From the width of the experimentally recorded spectra (see Figures 3 and 5), only A_|| (i.e., the A_zz) component could be determined.

The simulation of the experimental spectrum for T(C3′)-NH• (see Figures 3 and supporting Information S1) was carried out by employing the DFT calculated A_xx and A_yy values along with the experimentally obtained A_zz value i.e., (−39.5, 0.4, −28) G.

Angle = H5″-C5′-N5′-H″ dihedral angle; A(H5′, H5″) are the isotropic hyperfine couplings of H5′, H5″ at those dihedral angles; Sum = the sum of these isotropic hyperfine couplings.

see Figure 5