苯并氮杂冠醚的反式结构及性能的理论研究

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。

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

In this article, 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 - tetraoxacyclopentadeca - 2 - ene were then optimized with semi -empitical method AM1. The frontier orbitals of the latter isomer and electron densities were 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 - tetraoxacyclopentadeca - 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- tetraoxacyclopentadeca - 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.