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NMR Studies of Molecular Conformations in α-Cyclodextrin
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
Stockholm University, Faculty of Science, Department of Organic Chemistry.
University of Cape Town. , CSIR Campus Rosebank..
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2008 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 112, no 29, 8434-8436 p.Article in journal (Refereed) Published
Abstract [en]

A new approach for analysis of NMR parameters is proposed. The experimental data set includes scalar couplings, NOEs, and residual dipolar couplings. The method, which aims at construction of the conformational distribution function, is applied to α-cyclodextrin in isotropic solution and dissolved in a dilute liquid crystal. An attempt to analyze the experimental data using an average molecular conformation resulted in unacceptable errors. Our approach rests on the maximum entropy method (ME), which gives the flattest possible distribution, consistent with the experimental data. Very good agreement between experimental and calculated NMR parameters was observed. In fact, two conformational states were required in order to obtain a satisfactory agreement between calculated and experimental data. In addition, good agreement with Langevin dynamics computer simulations was obtained.

Place, publisher, year, edition, pages
American Chemical Society , 2008. Vol. 112, no 29, 8434-8436 p.
Keyword [en]
NMR dipolar couplings, J-couplings, cross relaxation rates, dilute liquid crystals, conformational analysis, maximum entropy, computer simulations
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-14517DOI: 10.1021/jp802681zISI: 000257724000003OAI: oai:DiVA.org:su-14517DiVA: diva2:181037
Available from: 2009-01-05 Created: 2009-01-05 Last updated: 2017-12-13Bibliographically approved

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Publisher's full texthttp://pubs.acs.org/doi/abs/10.1021/jp802681z

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Thaning, JohanStevensson, BaltzarWidmalm, GöranMaliniak, Arnold
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