Graph-set analysis of hydrogen-bond patterns in organic crystals

Acta Crystallogr B. 1990 Apr 1:46 ( Pt 2):256-62. doi: 10.1107/s0108768189012929.

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Chemical Phenomena
  • Chemistry, Physical*
  • Hydrogen Bonding*
  • X-Ray Diffraction