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Graph-set analysis of hydrogen-bond patterns in organic crystals
Abstract
A method is presented based on graph theory for categorizing hydrogen-bond motifs in such a way that complex hydrogen-bond patterns can be disentangled, or decoded, systematically and consistently. This method is based on viewing hydrogen-bond patterns topologically as if they were intertwined nets with molecules as the nodes and hydrogen bonds as the lines. Surprisingly, very few parameters are needed to define the hydrogen-bond motifs comprising these networks. The methods for making these assignments, and examples of their chemical utility are given.
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Citations
Cited by
Perry IV, J. J., Perman, J. A., & Zaworotko, M. J. (2009) · Chemical Society Reviews · doi:10.1039/b807086p · Cited by 1,768
Schug, K. A., & Lindner, W. (2005) · Chemical Reviews · doi:10.1021/cr040603j · Cited by 579
Machine learning for the structure–energy–property landscapes of molecular crystals
Musil, F., De, S., Yang, J., Campbell, J. E., Day, G. M., & Ceriotti, M. (2018) · Chemical Science · doi:10.1039/c7sc04665k · Cited by 216
Crystal Structure of Iron(II) Acetate
Weber, B., Betz, R., Bauer, W., & Schlamp, S. (2011) · Zeitschrift für anorganische und allgemeine Chemie · doi:10.1002/zaac.201000274 · Cited by 64
Metadata
- Authors
- Etter, M. C., MacDonald, J. C., & Bernstein, J.
- Venue
- Acta Crystallographica Section B Structural Science
- Published
- 1990-04-01
- Volume
- 46
- Issue
- 2
- Pages
- 256-262
- ISSN
- 0108-7681 (ISSN-L)
- OpenAlex
- W1978633893
- Cited by
- 2,558
- References
- 0
- FWCI
- 5.43
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Graph-set analysis of hydrogen-bond patterns in organic crystals. https://app.cochat.ai/papers/10.1107/s0108768189012929
- The paper
- Etter, M. C., MacDonald, J. C., & Bernstein, J. (1990). Graph-set analysis of hydrogen-bond patterns in organic crystals. Acta Crystallographica Section B Structural Science. https://doi.org/10.1107/s0108768189012929
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
