Graph-set analysis of hydrogen-bond patterns in organic crystals.
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.
Etter
M C
MC
Department of Chemistry, University of Minnesota, Minneapolis 55455.
MacDonald
J C
JC
Bernstein
J
J
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006860:Hydrogen Bonding; D014961:X-Ray Diffraction