Synthesis, Crystal Structure, and DFT Study of Ethyl 1-(2-(Hydroxyimino)-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylate

Figure 7

(a) ESP mapped molecular van der Waals surface of Z isomer: the unit is in kcal/mol. Maxima of ESP and surface local minima are marked as orange and green spheres, respectively. The values of some prominent surface extremes are labeled on the graph, and the italic font labels global maximum and minimum. (b) An illustration of intermolecular H-bond in the crystal of Z isomer: only a pair of dimers is shown for clarity, and the red-dashed lines correspond to the H-bonds.

(a)

(b)