www.tandfonline.com/doi/abs/10.

1080/08893110211936
Crystallography Reviews Volume 8, Issue 1, 2002

Investigation of Hydrogen Bond Patterns Tools For the Graph Set Approach
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DOI: 10.1080/08893110211936 Juliana Grella, Joel Bernsteina & Gottfried Tinhofera pages 1-56 Available online: 17 Sep 2010

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In this paper we review a graph-theoretical reformulation of the elements of graph set analysis for describing hydrogen bond patterns in crystal structures. We first collect a number of mathematical tools which are convenient for this purpose such as crystal structure graph , H-bond graph , G-labeling , significant labeling , walks , paths and periodic paths , qualitative descriptors for walks in a labeled graph , graph sets , and show how to use these tools for graph set analysis. We demonstrate by mathematical reasoning that traditional graph sets, namely selfs, rings, chains and discretes, are sufficient to describe H-bond patterns completely and we show that qualitative descriptors characterize graph sets uniquely up to crystallographic equivalence. The second part of the paper is restricted to the consideration of crystal structures in which all molecules are crystallographically equivalent and in a general position. For this particular case, it is demonstrated how one can determine algorithmically whether a given descriptor characterizes a graph set. With the aid of a particular example (the crystal structure of L-alanine) it is shown that the H-bond graph is determined by the symmetry operations corresponding to the different types of H-bonds observed in the crystal structure and by a finite set of rings. Further, we conclude that the H-bond graph is a Cayley graph, or may be found starting with a Cayley graph and replacing edges by multiple edges.

Download full text Keywords Crystal Structure Graph, Hydrogen Bond, Graph Sets, H-bond Graph, Paths Conditions, Presentation Of Space Groups, L-alanine, Cayley Grap

http://www.mendeley.com/research/patterns-hydrogen-bonding-functionality-graph-set-analysiscrystals/#

Acta crystallographica Section B Structural crystallography and crystal chemistry(2000)

Volume: 56 ( Pt 5), Pages: 857-871

PubMed: 11006562 Available from journals.iucr.org or Find this paper at:

Abstract
The hydrogen-bond networks and crystal packing of 81 unique secondary di- and polyamides in the Cambridge Structural Database are investigated. Graph-set analysis, as implemented in the RPluto program, is used to classify network motifs. These have been rationalized in terms of the relative dispositions of the amide groups. Peptide and retropeptides exhibit significant conformational flexibility, which permits alternative hydrogen-bonding patterns. In peptides, dihedral angles of -psi approximately varphi approximately 105 degrees allow an antiparallel ladder arrangement, containing rings of either the same or alternating sizes. For retropeptides, and diamides with an odd number of CH(2) spacers, this conformation leads to a parallel ladder with rings of equal size. If varphi approaches -60 degrees and psi 180 degrees, ladders adopt a helical twist, and if the conformation is distorted further, a three-dimensional network is usually adopted. Diamides with aromatic or an even number of CH(2) spacers generally form either antiparallel ladders or sheets, although some exhibit both polymorphs. Symmetry relationships within and between hydrogen-bonded chains, ladders and sheets in the crystal packing have also been analysed. Polyamides form considerably more complex networks, although many of the structural motifs present in the diamides occur as components of these networks.