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化学学报
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化学学报 ›› 2002, Vol. 60 ›› Issue (3): 475-480. 上一篇    下一篇

研究论文

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)
  • 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)
  • Published:2002-03-15

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421

被引次数

65 | 17

利用分子力学计算，单晶X射线分析和~1H NMR技术研究了α-单取代环十二酮 的构象。结果表明，它们的优势构象的环骨架仍是[3333]构象，而羰基则在2-C位 置上。在晶体中，它们的优势构象为α－角顺取代[3333]-2-酮构象，而在溶液中 则取α－角顺取代和α－边外取代[3333]-2-酮两种构象，且两种构象处于动力学 平衡之中，以α－边外取代[3333]-2-酮构象占优势。

关键词: 环十二酮, 构象, 分子力学, X射线衍射分析, 质子磁共振谱法

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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