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Publication Details
AFRICAN RESEARCH NEXUS
SHINING A SPOTLIGHT ON AFRICAN RESEARCH
chemistry
A possible route toward expert systems in supramolecular chemistry: 2-periodic H-bond patterns in molecular crystals
Crystal Growth and Design, Volume 14, No. 4, Year 2014
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Description
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. © 2014 American Chemical Society.
Authors & Co-Authors
Zolotarev, Pavel N.
Russian Federation, Samara
Samara National Research University
Arshad, Muhammad Nadeem
Saudi Arabia, Jeddah
King Abdulaziz University
Asiri, Abdullah M.
Saudi Arabia, Jeddah
King Abdulaziz University
Al-Amshany, Zahra M.
Saudi Arabia, Jeddah
King Abdulaziz University
Blatov, Vladislav A.
Russian Federation, Samara
Samara National Research University
Saudi Arabia, Jeddah
King Abdulaziz University
Statistics
Citations: 44
Authors: 5
Affiliations: 2
Identifiers
Doi:
10.1021/cg500066p
ISSN:
15287483
e-ISSN:
15287505