title: 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.
authors.affiliation: Department of Chemistry, University of Minnesota, Minneapolis 55455.
authors.forename: M C
authors.initials: MC
authors.lastname: Etter
authors.forename: J C
authors.initials: JC
authors.lastname: MacDonald
authors.forename: J
authors.initials: J
authors.lastname: Bernstein
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006860:Hydrogen Bonding; D014961:X-Ray Diffraction