Figure 2.
Calculated nitrile electric field (FC≡N,MD) distributions demonstrate FF dependence and straightforward deconvolution into H-bonding/non-H-bonding populations. Electric field distributions (black traces) are derived from FC MD (A) and POL MD (B) and are decomposed into their H-bonding (magenta) and non-H-bonding populations (gray). Note that the y-axes for different variants are on different scales. Insets show H-bonding populations magnified when this contribution is small. Dashed lines indicate the fraction-weighted FC≡N,MD values.