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

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.