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  Carbon-13 NMR chemical shifts in columnar liquid crystals

Stevensson, B., Marini, A., Zimmermann, H., & Maliniak, A. (2011). Carbon-13 NMR chemical shifts in columnar liquid crystals. The Journal of Physical Chemistry B, 115(23), 7561-7567. doi:10.1021/jp2027669.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-1F2F-1 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-1F30-C
Genre: Journal Article
Alternative Title : Carbon-13 NMR chemical shifts in columnar liquid crystals

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JPhysChemB_115_2011_7561.pdf (Any fulltext), 798KB
 
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Stevensson, Baltzar, Author
Marini, Alberto, Author
Zimmermann, Herbert1, 2, Author              
Maliniak, Arnold, Author
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1Department of Molecular Physics, Max Planck Institute for Medical Research, Max Planck Society, ou_1497705              
2Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society, ou_1497700              

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 Abstract: In this article, we present quantum chemical density functional theory (DFT) calculations of the NMR 13C chemical shift (CS) tensors in 2,3,6,7,10,11−hexahexylthiotriphenylene (HHTT). The DFT calculations are performed on a smaller model molecule where the hexyl chains were reduced to methyl groups (HMTT). These tensors are compared with our previously reported experimental results carried out under magic−angle spinning (MAS) conditions. The phase diagram of HHTT is K T H T Dhd T I, where H is a helical phase and Dhd is a columnar liquid crystal. The motivation for the present study was to explain experimentally observed and puzzling thermal history effects, which resulted in different behavior in the helical phase upon cooling and heating. In particular, the CS tensors for the aromatic carbons measured in the helical phase upon heating from the solid phase were essentially unaffected, while the cooling from the columnar liquid crystal resulted in a significant averaging. We investigate the effect on the CS tensors of (i) conformational transitions, and (ii) relative molecular orientations within the columns for dimer and trimer configurations. Finally a motional wobbling (PIZZA) model for the dynamic averaging of the CS tensor in the helical phase is suggested

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Language(s): eng - English
 Dates: 2011-04-292011-03-242011-04-292011-05-182011-06-16
 Publication Status: Published in print
 Pages: 7
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 Rev. Method: Peer
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Title: The Journal of Physical Chemistry B
  Other : J. Phys. Chem. B
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 115 (23) Sequence Number: - Start / End Page: 7561 - 7567 Identifier: ISSN: 1520-6106
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000293370_1