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Molecular structure and order of hexaoctyloxy-rufigallol in the solid and columnar phases: Analysis of 2H-13C dipolar and 13C chemical-shift interactions

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Zimmermann,  Herbert
Department of Molecular Physics, Max Planck Institute for Medical Research, Max Planck Society;
Department of Biomolecular Mechanisms, Max Planck Institute for Medical Research, Max Planck Society;

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http://scitation.aip.org/deliver/fulltext/aip/journal/jcp/119/1/1.1576753.pdf;jsessionid=2g0ablyqkvhkd.x-aip-live-03?itemId=/content/aip/journal/jcp/119/1/10.1063/1.1576753&mimeType=pdf&containerItemId=content/aip/journal/jcp
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http://dx.doi.org/10.1063/1.1576753
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Citation

Dvinskikh, S. V., Sandström, D., Luz, Z., Zimmermann, H., & Maliniak, A. (2003). Molecular structure and order of hexaoctyloxy-rufigallol in the solid and columnar phases: Analysis of 2H-13C dipolar and 13C chemical-shift interactions. The Journal of Chemical Physics, 119(1), 413-422. doi:10.1063/1.1576753.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-ACD1-C
Abstract
We report a 13C NMR investigation of 1,2,3,5,6,7-hexaoctyloxy-rufigallol in the solid and columnar phases using various 2H- and 13C-labeled isotopomers. The measurements were performed under both static and magic-angle spinning conditions. The conformations of the aliphatic side chains were derived from an analysis of 2H-13C dipolar and 13C chemical-shift interactions. The nonequivalent chains exhibit significantly different structural behavior in both solid and columnar phase. It emerged that one of the side chains adopts an in-plane structure, while the other two chains prefer antiparallel out-of-plane conformations. Quantum-chemical calculations of the 13C chemical-shift tensors were also carried out. These calculations support the experimental findings.