Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (3): 475-480. Previous Articles     Next Articles

Original Articles

α-单取代环十二酮构象的研究

王道全;杨晓亮;王明安;梁晓梅;尤田耙   

  1. 中国农业大学应用化学学院.北京(100094);中国科学技术大学化学系,合肥 (230026)
  • 出版日期:2002-03-15 发布日期:2002-03-15

The Conformation of α-Monosubstituted Cyclododecanones

Wang Daoquan;Yang Xiaoliang;Wang Mingan;Liang XiaoMei;You Tianba   

  1. College of Applied Chemistry, China Agricultural University.Beijing (100094);Department of Chemistry, University of Science and Technology of China,Hefei(230026)
  • Online:2002-03-15 Published:2002-03-15

The conformations of α-monosubstituted cyclododecanones have been studied by means of molecular dynamics computations, single crystal X- ray analysis and ~1H NMR. Results show that the ring skeleton of their preferred conformation is still [3333], with the carbonyl group present in the 2-C position. The preferred conformation in the crystal is α-corner-syn-substituted conformation. These molecules may adopt two different conformations in solution, the predominant α-side-exo- substituted and α-corner-syn-substituted conformation, which exist in a dynamic equilibrium.

Key words: cyclododecanones, CONFORMATION, MOLECULAR MECHANICS, XRD, 1HNMR

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