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. 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

Figure 8.

Figure 8

B3LYP/6-31G* calculated PES (Pink) of (T(C3′)-NH•). The surface (Pink) is calculated by rotating the N1′-H′ bond with respect to N1′-C3′-H3′ plane (i.e., the dihedral angle H3′-C3′-N1′-H′) in 20° steps. The variation of the DFT calculated HFCC values of H3′ with respect to the rotation of the dihedral angle H3′-C3′-N1′-H′ is also shown in blue color. The shaded area shows that very near (300°) DFT calculated minimum energy, the calculated isotropic β-proton coupling of H3′ (40 G) matches its experimental (ca. 41 G, see Figure 2B).