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Zusammenfassung:
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.
