硝基麝香香气化合物结构与香气性能关系的量子化学研究  

Quantum Chemical Study on the Structure-odor Relationships of Nitro-containing Musk Ordorant Compounds

作　　者：方亚寅[1] 陈涌 曹玉蓉[1] 胡忠[1] 王彦中[1] 刘靖疆[1] 

机构地区：[1]南开大学化学系

出　　处：《高等学校化学学报》2000年第12期1888-1891,共4页Chemical Journal of Chinese Universities

基　　金：天津自然科学基金! (批准号 :990 99)资助

摘　　要：AM1法计算结果表明 ,4个麝香香气化合物的晶体结构与其最稳定结构符合得相当好 .以稳定结构为基础研究总结其典型结构特征 。Based on the energy minimization by AM1 method the stable structures of the four nitro containing musk compounds(1—4) are obtained and compared with their crystal structures. It is confirmed that the stable structures are accordant with their crystal structures. According to the study on the stable structures the typical characteristics in the four musk compounds were proposed. The musk odor activity of the four compounds and a compound(5) with similar structure but odorless are explained reasonably by using the co planar molecular model. [WT5HZ]

关 键 词：硝基麝香 AM1 结构 香气 香气化合物 量子化学 

分 类 号：TQ654.1[化学工程—精细化工] TQ651.2