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| α-单取代环十二酮构象的研究 | |
| 引用本文： | 王道全,杨晓亮,王明安,梁晓梅,尤田耙.α-单取代环十二酮构象的研究[J].化学学报,2002,60(3):475-480. |
| 作者姓名： | 王道全 杨晓亮 王明安 梁晓梅 尤田耙 |
| 作者单位： | 1. 中国农业大学应用化学学院,北京,100094 2. 南京大学化学系,天津,300071 3. 中国科学技术大学化学系,合肥,230026 |
| 基金项目： | 国家自然科学基金(No .2 0 0 72 0 5 3)资助项目 |
| 摘 要： | 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 |
| 修稿时间： | 2001年6月30日 |
The Conformation of α-Monosubstituted Cyclododecanones |
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| WANG,Dao-Quan ,a YANG,Xiao-Liang b WANG,Ming-An a LIANG,Xiao-Mei a YOU,Tian-Ba b.The Conformation of α-Monosubstituted Cyclododecanones[J].Acta Chimica Sinica,2002,60(3):475-480. | |
| Authors: | WANG Dao-Quan a YANG Xiao-Liang b WANG Ming-An a LIANG Xiao-Mei a YOU Tian-Ba b |
| Institution: | College of Applied Chemistry, China Agricultural University.Beijing (100094);Department of Chemistry, University of Science and Technology of China,Hefei(230026) |
| Abstract: | 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. |
| Keywords: | cyclododecanones CONFORMATION MOLECULAR MECHANICS XRD 1HNMR |
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