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Figure 6
ESP-mapped molecular vdW surface of cresol isomers, a PP molecule and synthons with the ratio of 1:1. (a) MC ESP, (b) MC1PP ESP, (c) OC ESP, (d) OC1PP ESP, (e) PC ESP, (f) PC_PP ESP, (g) PP ESP and (h) deformation of PP molecules in three cocrystals: the PP molecule in PC_PP is green, the PP molecule in MC_PP is yellow, the PP molecule in OC_PP is red and the single free PP molecule is black. Compared with the red, yellow and black structure, the green structure shows more obvious deformation (units: kcal mol−1). Surface local minima and maxima of ESP are represented as cyan and orange spheres, respectively. The global minimum and maximum values are italic.

Volume 6| Part 6| November 2019| Pages 1064-1073
ISSN: 2052-2525