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. Author manuscript; available in PMC: 2011 Jul 7.
Published in final edited form as: Adv Carbohydr Chem Biochem. 2009;62:17–82. doi: 10.1016/S0065-2318(09)00003-1

Fig. 10.

Fig. 10

3D plot and contour map for 4JHCCCH in propane, calculated as a function of the dihedral angles ϕ1 and ϕ3 by DFT/FPT at 30° intervals of the angles. 3D spline interpolations were used to create the graphs, which illustrate how the coupling constant changes sign, depending on the values of ϕ1 and ϕ3. A maximum positive value is seen for ϕ1 = ϕ3 = 180°.