摘要
利用分子力学计算 ,1HNMR和单晶X射线衍射分析技术研究了α ,α 二取代环十二酮的构象 .结果表明 ,它们的优势构象骨架仍是 [3333] 2 酮 ,在晶体和溶液中 ,它们的优势构象均为α 角顺、α 角反 二取代 [3333] 2 酮构象 ,先上基团处于α 角反位 ,后上基团处于α
The conformation of α,α-disubstituted cyclododecanones have been studied by means of molecular dynamics computations, 1H NMR and X-ray diffraction anatysis. The results indicate that their preferred conformation of ring skeleton is still , with the carbonyl group present in the 2-C position. Both in the crystal and solution, the preferred conformation of α,α-disubstituted cyclododecanones is α-corner-syn-, α-corner-anti-disubstituted -2-one conformation. The first substituted group presents at α-corner-anti position, while the second group is at α-corner-syn position.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2003年第3期445-449,共5页
Acta Chimica Sinica
基金
国家自然科学基金 (No .2 0 0 72 0 53)资助项目
关键词
α
α-二取代环十二酮
2-酮
优势构象
构效关系
-2-酮
农药
分子力学
disubstituted cyclododecanone, α-corner-syn-, α-corner-anti-disubstituted -2-one conformation, preferred conformation
