Conformational isomerism in 3,5,8-trioxabicyclo[5.1.0]octane and its diastereomeric 4-methyl derivatives. A combined IR, X-ray and ab initio study
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- 作者：A.E. Klimovitskii ; E.E. Zvereva ; G.A. Chmutova ; A.B. Dobrynin ; V.Yu. Fedorenko ; Yu.G. Shtyrlin ; I.A. Litvinov ; T.V. Bulygina ; E.N. Klimovitskii
- 关键词：Seven-membered bicyclic acetals ; IR spectroscopy ; X-ray crystallography ; ab initio calculations
- 刊名：Journal of Molecular Structure
- 出版年：2007
- 出版时间：28 February 2007
- 年：2007
- 卷：828
- 期：1-3
- 页码：147-153
- 全文大小：186 K
文摘
IR spectroscopy and ab initio calculations have been applied to the title compounds. Bicyclic acetals were found to exist as mixture of chair and twist-boat conformations, a parent epoxide being in ternary equilibrium. X-ray data on 4-methyl (exo) derivative display a twist-boat form.