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Conformational aspects of caryophyllene. Population of stable conformers and ring inversion barrier of trans cyclononene ring portion |
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| Authors: | H Shirahama E Ōsawa BR Chhabra T Shimokawa T Yokono T Kanaiwa T Amiya T Matsumoto |
| Institution: | 1. Department of Chemistry, Faculty of Science Laboratory for NMR Faculty of Engineering, Hokkaido University, Sapporo, 060 JAPAN;2. Department of Chemistry, Faculty of Science Laboratory for NMR andCoal Research Institute, Faculty of Engineering, Hokkaido University, Sapporo, 060 JAPAN;3. Hokkaido Institute of Pharmaceutical Science, Katsuraoka, Otaru, 047-02, JAPAN |
| Abstract: | Cmr measurements of caryophyllene revealed two major conformers equilibrating in a ratio 76:24 at room temperature. The energy ordering of four possible conformers of caryophyllene predicted by molecular mechanics calculations agrees well with the experimental observation. The barrier of interconversion between the two conformers was determined as 16.25 kcal/mol. |
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