Abstract
The conformational behavior of citral was examined by NMR spectroscopy and DFT calculations wherein s- trans conformations were found to dominate over s- cis conformations based on temperature-dependent vicinal and through-space couplings and the calculations. The amount of s- cis conformation present, however, is non-negligible. The coupling constants were also calculated with a good correlation with the experiments, with an exception that too low a value for vicinal coupling of the s- trans conformer of the conjugated CH–CH O system was predicted. According to DFT, the most stable structure is an E- s- trans conformer which is 2.0 kJ mol −1 more stable than the most stable Z- s- trans conformer, i.e. E-citral is slightly more stable than Z-citral.
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