摘要
利用分子力学计算 ,单晶X射线分析和1HNMR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 .
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 , 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.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2002年第3期475-480,共6页
Acta Chimica Sinica
基金
国家自然科学基金(No .2 0 0 72 0 5 3)资助项目
关键词
α-单取代环十二酮
构象
-2-酮
-2-酮
农药
monosubstituted cyclododecanones, preferred conformation, α-corner-syn-substituted -2-one conformation, α-side-exo-substituted -2-one conformation
