Evolutionary algorithms and nuclear magnetic resonance of oriented molecules

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...

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Published inConcepts in magnetic resonance. Part A, Bridging education and research Vol. 45A; no. 6
Main Authors Burnell, E. Elliott, Lange, Cornelis A., Dong, Ronald Y., Meerts, W. Leo, Weber, Adrian C. J.
Format Journal Article
LanguageEnglish
Published 01.11.2016
Subjects
cyclohexane
evolutionary algorithms
hexamethyl benzene
liquid crystal
orientational order
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Summary: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.
Bibliography:This article is a contribution to the special issue in honor of Alex Bain.
ISSN:1546-6086
1552-5023
DOI:10.1002/cmr.a.21415