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Figure 5
Plots of the interaction density isosurfaces at isovalue [\pm]0.001 a.u. (blue = positive and red = negative) for ibuprofenate [parts (a), (c) and (e)] and sila-ibuprofenate [parts (b), (d) and (f)] in different environments: (a)/(b) solvation model, (c)/(d) crystal QM/MM and (e)/(f) protein QM/MM. Difference measures are given in Table 2[link]. By definition, the interaction density is P/C/S minus G. Similar representations at a higher isovalue are presented in Fig. S6, which highlights that the major effect is located in the carboxylate groups that form the strongest intermolecular interactions.

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 77| Part 6| December 2021| Pages 892-905
https://doi.org/10.1107/S2052520621009379
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