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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (5): 676-684. 上一篇    下一篇

研究论文

X~mAl~nH~m(X=Cl)稠环类苯休合物的化学键性质

武海顺;许小红;张聪杰;张富强   

  1. 山西师范大学化学系
  • 发布日期:2001-05-15

The bonding behavior of polycyclic compounds X~mAl~nH~m(X=Cl)

Wu Haishun;Xu Xiaohong;Zhang Congjie;Zhang Fuqiang   

  • Published:2001-05-15

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用HF和DFT的B3LYP方法，在6－31G*水平上，首次对X~mAl~nH~m(X=Cl，H；n=3,5,7,8,10,12；m=3,4,5,6,)稠环类苯化合物的几何构型、红外光谱和化学键性质进行了研究，并与相应的X~mC~2nH~m稠环化合物苯、萘、菲、芘、苝和蔻的结? 棺髁吮冉希峁砻鳎琗~mAl~nH~m与X~mC~2nH~m具有相同的几何构型，随着配? 辉佑牍羌茉邮萊的增大，Al--N键能逐渐增大，键长逐渐减小位原子X对? 羌芑Ъ麬l----N或C－C的影响较小。

关键词: 稠环化合物, 化学键, 红外分光光度法, 苯, 萘, 菲, 苝, 蔻, 构型

The optimized geometries, infrared spectra and bonding behavior of X~mAl~nH~m(X=Cl，H；n=3,5,7,8,10,12；m=3,4,5,6,) polycyclic comounds were investigated using HF and B3LYP(DFT) method at 6---21G* level for the first time. The structures were compared with correspondingX~mC~2nH~m series compounds such as benzene, napthalene, phenanthrene, pyrene, perylene and coronene. The results show thatX~mAl~nH~m and X~mC~2nH~m share the same geometires; the boud energy of Al------N increases and bond length decreases gradually with R increasing (R is the ratuio of ligand atoms' number and skeleton atoms' number); the ligand X slightly affects the skeleton bond (Al---N or C---C).

Key words: FUSED RING COMPOUNDS, CHEMICAL BONDS, INFRARED SPECTROPHOTOMETRY, BENZENE, NAPHTHALENE, PHENANTHRENE, CONFIGURATION

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