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化学学报
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化学学报 ›› 1999, Vol. 57 ›› Issue (4): 345-352. 上一篇    下一篇

研究论文

苯并氮杂冠醚的反式结构及性能的理论研究

徐红;李富友;许贤忠;李宗和;金林培;郭建权;曲红;焦克方   

  1. 北京师范大学化学系.北京(100875);中国军事医学科学院.北京(100850)
  • 发布日期:1999-04-15

Theoretical study on the geometry and properties of trans-N- (oxabutyl-2-ene acid)-2, 3-benzo-10-aza-1, 4, 7, 13-tetraoxa- cyclopentadeca-2-ene

Xu Hong;Li Fuyou;Xu Xianzhong;Li Zonghe;Jin Linpei;Guo Jianquan;Qu Hong;Jiao Kefang   

  1. Beijing Normal Univ., Dept of Chem..Beijing(100875);Academy of Military Medical Sciences.Beijing(100850)
  • Published:1999-04-15

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用分子动力学模拟退火找出苯并氮杂冠醚(C~1~8H~2~3O~7N)的最低能量构型后,用半经验量子化学方法AM1分别优化出了该苯并氮杂冠醚的顺、反式构型,对反式进行了前沿轨道、电荷密度计算,并作了振动分析。优化计算苯并氮杂冠醚反式构型的化合物结构数据与X射线晶体测定结果一致。对其振动分析,指认了化合物不同种类键的振动红外特征吸收峰。结构分析表明这种苯并氮杂冠醚的反式结构呈马蹄铁型,分子内有较大空腔,能够嵌入稀土金属阳离子,有较好的配位性。

关键词: 冠醚, 分子结构, 前线分子轨道

In this aritcle, molecular dynamics imitation leer approach is used to optimize the geometry of N-(oxabutyl-2-ene acid)-2, 3-benzo-10-aza- 1, 4, 7, 13-tetraoxa-cyclopentadeca-2-ene of the lowest energy. The cis- and trans-geometries of N-(oxabutyl-2-ene acid)-2, 3- benzo-10- aza-1, 4, 7, 13-tetraoxa-cyclopentadeca-2-ene were then optimized with calculated, and vibrational frequency analysis was made. The calculated results of the geometry of trans-N-(oxabutyl-2-ene acid)-2, 3-benzo-10-aza-1, 4, 7, 13-tetraoxa-cyclopentadeca-2-ene agreed well with the results of X-ray analysis. The characteristic absorption peaks of the infrared spectrum were assigned to different kinds of bonds in the compound. The data show that trans- N-(oxabutyl-2-ene acid)-2, 3-benzo-10-aza-1, 4, 7, 13-tetraoxa-cyclopentadeca-2-ene has the geometry of horseshoe. The rare earth metal cation can be embedded in a large cavity of the compound, which makes it a good complexing agent.

Key words: CROWN ETHER, MOLECULAR STRUCTURE

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