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Evolutionary algorithms and nuclear magnetic resonance of oriented molecules

TitleEvolutionary algorithms and nuclear magnetic resonance of oriented molecules
Publication TypeJournal Article
Year of Publication2016
AuthorsE. Burnell, E, de Lange, CA, Dong, RY, W. Meerts, L, Weber, ACJ
JournalConcepts in Magnetic Resonance Part A
Keywordscyclohexane, evolutionary algorithms, hexamethyl benzene, liquid crystal, orientational order

Abstract In this article, we discuss the progress achieved with the use of evolutionary algorithms for the analysis of 1H Nuclear Magnetic Resonance spectra of solutes in orientationally ordered liquids. With these tools the analysis of extremely complex spectra that were hitherto impossible to solve has now become eminently feasible. We discuss applications to 2 molecules of special interest: (a) hexamethylbenzene, which is a text book example of steric hindrance between adjacent rotating methyl groups; and (b) cyclohexane which is the standard example of interconversion between various molecular conformations. New interesting physics is obtained in both cases.