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Figure 7
Model examples for key features which appear exclusively in regions of the HA-XCW electron density due to the fitting process (red boxes), and which were used to identify similarities and differences in the electron density difference maps. (a) The reduction in lone pair electrons on the hydroxyl oxygen atom (-lp), (b) the elephant ears feature (ee) on the carbonyl oxygen atom, associated with the two lone pairs, (c) the strong decrease in electron density towards the bonded atom C (→ C) in the core region, (d) the crescent-shaped decrease in the inner valence electron density in the bisector of the obtuse part of the ∠COH, perpendicular to the line joining the C and H atoms (⊥ CH), (e) a build up in electron density in the outer-valence region of the atom C (+C) away from the bonds, and (f) a build up in electron density in the bonding region between the C atom and the carbonyl O atom (+C=O).

Journal logoSTRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS
ISSN: 2052-5206
Volume 78| Part 3| June 2022| Pages 397-415
https://doi.org/10.1107/S2052520622004103
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