高等学校化学学报 ›› 2000, Vol. 21 ›› Issue (12): 1888.

• 论文 • 上一篇    下一篇

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

方亚寅1,2, 陈涌1, 曹玉蓉1, 胡忠1, 王彦中1, 刘靖疆1   

  1. 1. 南开大学化学系, 天津 300071;
    2. 徐州师范大学化学系, 徐州 221009
  • 收稿日期:1999-10-14 出版日期:2000-12-24 发布日期:2000-12-24
  • 通讯作者: 刘靖疆(1934年出生),男,教授,从事分子设计研究.
  • 基金资助:

    天津自然科学基金(批准号:99099)资助

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

FANG Ya-Yin1,2, CHEN Yong1, CAO Yu-Rong1, HU Zhong1, WANG Yan-Zhong1, LIU Jing-Jiang1   

  1. 1. Departmentof Chemistry, Nankai University, Tianjin 300071, China;
    2. Departmentof Chemistry, Xuzhou Normal University, Xuzhou 221009, China
  • Received:1999-10-14 Online:2000-12-24 Published:2000-12-24

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,用麝香香气分子共平面模型对其香气性能作了合理解释

关键词: 硝基麝香, 结构研究, AM1, 结构与香气关系

Abstract: 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-

Key words: Nitro-containing musk, Structural study, AM1, Structure-odor relationship

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