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Figure 6
(a) Schematic showing the H atoms that were moved in tandem along the vector between the H atom and its acceptor atom to form Model 1 and Model 2. The white circles indicate the initial position of the H atoms from the XRD structure and the arrows indicate the direction of movement. (b) The energy of NPX–PA as a function of H-atom position. A fractional distance of 0 corresponds to the DFT-optimized XRD position, while a distance of 1 corresponds to the H atom being at the equivalent position on the other side of the hydrogen bond. Negative fractional distances correspond to movement towards the donor atom.

Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296
Volume 73| Part 3| March 2017| Pages 168-175
https://doi.org/10.1107/S2053229616011980
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