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

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• 作者：Pavel N. Zolotarev ; Muhammad Nadeem Arshad ; Abdullah M. Asiri ; Zahra M. Al-amshany ; Vladislav A. Blatov
• 刊名：Crystal Growth & Design
• 出版年：2014
• 出版时间：April 2, 2014
• 年：2014
• 卷：14
• 期：4
• 页码：1938-1949
• 全文大小：646K
• 年卷期：v.14,no.4(April 2, 2014)
• ISSN：1528-7505

文摘

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.