文档介绍：2002年第 60卷第 3期, 475~ 480 化学学报 ACTA CHIMICA SINICA Vol . 60 , 2002 No. 3 , 475~ 480 α2单取代环十二***构象的研究王道全ΞΞ, a 杨晓亮 b,- 王明安 a 梁晓梅 a 尤田耙 b ( a中国农业大学应用化学学院北京 100094 ) ( b中国科学技术大学化学系合肥 230026 ) 摘要利用分子力学计算,单晶 X射线分析和 1HNMR技术研究了α2单取代环十二***,它们的优势构象的环骨架仍是[3333]构象,而羰基则在 22 ,它们的优势构象为α2角顺取代[ 3333]2 22***构象, 而在溶液中则取α2角顺取代和α2边外取代[ 3333]2 22***两种构象,且两种构象处于动力学平衡之中,以α2边外取代[3333]2 22***构象占优势. 关键词 α2单取代环十二***,优势构象, α2角顺取代[3333]2 22***构象, α2边外取代[3333]2 22***构象 The Conformation of α2 Monosubstituted Cyclododecanones WANG, Dao2 Quan 3 , a YANG, Xiao2 Liang b WANG, Ming2 An aLIANG, Xiao2 Mei a YOU , Tian2 Ba b ( aCollegeofAppliedChemistry,ChinaAgriculturalUniversity,Beijing100094 ) ( bDepartmentofChemistry,UniversityofScienceandTechnologyofChina,Hefei230026 ) Abstract The conformations of α2 monosubstituted cyclododecanones have been studied by means of molecular putations , single crystal X2 ray analysis and 1HNMR. Results show that the ring skeleton of their preferred conformation is still [ 3333 ] , with the carbonyl group present in the 22 C position. The preferred conformation in the crystal is α2 corner2 syn2 substituted conformation. These molecules may adopt two different conformations in solution , the predominant α2 side2 exo2 substituted and α2 corner2 syn2 substituted conformation , which exist in a dynamic equilibrium. Keywords α2 monosubstituted cyclododecanones , preferred conformat