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- Title
Studying the hydrogen atom position in the strong-short intermolecular hydrogen bond of pure and 5-substituted 9-hydroxyphenalenones by invariom refinement and ONIOM cluster computations.
- Authors
Gruber, Irina; Bensch, Lisa; Müller, Thomas J. J.; Janiak, Christoph; Dittrich, Birger
- Abstract
The solid-state structures of three H-bonded enol forms of 5-substituted 9-hydroxyphenalenones were investigated to accurately determine the H atom positions of the intramolecular hydrogen bond. For this purpose, single-crystal X-ray diffraction (SC-XRD) data were evaluated by invariom-model refinement. In addition, QM/MM computations of central molecules in their crystal environment show that results of an earlier standard independent atom model refinement, which pointed to the presence of a resonance-assisted hydrogen bond in unsubstituted 9-hydroxyphenalone, are misleading: in all our three and the earlier solid-state structures the lowest energy form is that of an asymmetric hydrogen bond (CS form). Apparent differences of results from SC-XRD and other analytical methods are explained.
- Subjects
HYDROGEN bonding; HYDROGEN atom; ATOMIC models; ENOLS; X-ray diffraction
- Publication
Zeitschrift für Kristallographie. Crystalline Materials, 2020, p225
- ISSN
2194-4946
- Publication type
Article
- DOI
10.1515/zkri-2020-0022