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Etter Revised: Graph-Set Analysis for Supramolecular Patterns in Molecular Crystals.

Dejan-Krešimir Bučar1

  • 1Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK.

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|November 28, 2025
PubMed
Summary
This summary is machine-generated.

A modified graph-set notation expands Etter's method to classify diverse supramolecular patterns beyond hydrogen bonds, including halogen, chalcogen, pnictogen, and tetrel bonding interactions.

Keywords:
Crystal engineeringGraph setsMolecular crystalsNon‐covalent interactionsSupramolecular chemistry

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Area of Science:

  • Crystallography
  • Supramolecular Chemistry
  • Chemical Physics

Background:

  • Etter's graph-set notation is a standard for describing hydrogen-bond patterns in molecular crystals.
  • Classifying supramolecular patterns relies on identifying and categorizing non-covalent interactions.
  • Existing notation primarily focuses on hydrogen bonds, limiting broader application.

Purpose of the Study:

  • To propose a modification of Etter's graph-set notation.
  • To enable the classification of supramolecular patterns based on various non-covalent interactions.
  • To extend the utility of graph-set notation in supramolecular chemistry.

Main Methods:

  • Adapting Etter's graph-set notation framework.
  • Incorporating definitions for other non-covalent interactions (halogen, chalcogen, pnictogen, tetrel bonding).
  • Recommending application guidelines for the modified notation.

Main Results:

  • A modified notation is proposed for classifying supramolecular patterns.
  • The enhanced notation accommodates a wider range of non-covalent interactions.
  • Guidelines are provided for distinguishing between modified and original notation usage.

Conclusions:

  • The modified notation offers a more comprehensive approach to supramolecular pattern analysis.
  • This extension facilitates the study of diverse intermolecular forces in crystal engineering.
  • The proposed modification enhances the descriptive power of graph-set notation for complex systems.