A Possible Route toward Expert Systems in Supramolecular Chemistry: 2‑Periodic H‑Bond Patterns in Molecular Crystals

A novel approach to prediction of supramolecular motifs was applied to more than 6000 monomolecular structures containing 2-periodic H-bond patterns. It is shown that a number of topological descriptors allow one to rationalize supramolecular motifs, find the regularities in their structure, and sto...

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Published inCrystal growth & design Vol. 14; no. 4; pp. 1938 - 1949
Main Authors Zolotarev, Pavel N, Arshad, Muhammad Nadeem, Asiri, Abdullah M, Al-amshany, Zahra M, Blatov, Vladislav A
Format Journal Article
LanguageEnglish
Published American Chemical Society 02.04.2014
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Summary:A novel approach to prediction of supramolecular motifs was applied to more than 6000 monomolecular structures containing 2-periodic H-bond patterns. It is shown that a number of topological descriptors allow one to rationalize supramolecular motifs, find the regularities in their structure, and store the information in a knowledge database. The knowledge database can then be used in an expert system to mimic the work of a human expert and to forecast the method of assembling molecules into supramolecular ensembles and into extended (periodic) architectures. The crystals of N-[(4-methylbenzene)­sulfonyl]­serine were synthesized, and the principles of the expert system were used to successfully predict the 2-periodic square-lattice H-bond pattern in this compound.
ISSN:1528-7483
1528-7505
DOI:10.1021/cg500066p