Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (5): 676-684. Previous Articles     Next Articles

Original Articles

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
  • 出版日期:2001-05-15 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   

  • Online:2001-05-15 Published:2001-05-15

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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