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.
Keywords
Hydrogen bondBond graphHydrogenBondGraph theoryMoleculeSet (abstract data type)GraphLow-barrier hydrogen bondChemical physicsMaterials scienceComputer scienceChemistryTheoretical computer scienceCombinatoricsMathematicsOrganic chemistryBusiness
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Publication Info
- Year
- 1990
- Type
- article
- Volume
- 46
- Issue
- 2
- Pages
- 256-262
- Citations
- 2489
- Access
- Closed
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Cite This
Margaret C. Etter,
John C. MacDonald,
Joel Bernstein
(1990).
Graph-set analysis of hydrogen-bond patterns in organic crystals.
Acta Crystallographica Section B Structural Science
, 46
(2)
, 256-262.
https://doi.org/10.1107/s0108768189012929
Identifiers
- DOI
- 10.1107/s0108768189012929