Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (3): 438-445. Previous Articles     Next Articles

Original Articles

尿素氯化四乙基铵氢键包合物结构的理论研究

李奇;胡祥丽;马思渝;刘若庄   

  1. 北京师范大学化学系.北京(100875)
  • 出版日期:2002-03-15 发布日期:2002-03-15

Theoretical Studies on the Structure of Hydrogen-Bonding Clathrate of [(C_2H_5)_4N~+Cl~-·2(NH_2)_2CO]

Li Qi;Hu Xiangli;Ma Siyu;Liu Ruozhuang   

  1. Department of Chemistry, Beijing Normal University.Beijing(100875)
  • Online:2002-03-15 Published:2002-03-15

The semi-empirical AM1 MO method is used to calculate the structure of a typical hydrogen-bonding clathrate -- urea tetraethylammonium chloride complexes [(C_2H_5)_4N~+CL~-·2(NH_2)_2CO], and the weak intermolecular interaction in the self-assembled process is analyzed. The results show that the essence of self-assembled process is that besides the hydrogen-bond effects among the host molecules and the charge effects among the host-guest molecules, other weak interactions among the host-guest molecules exist, which have obvious stabilization effect to the whole system.

Key words: HYDROGEN BONDS, CLATHRATES, UREA, QUATERNARY AMMONIUM COMPOUNDS, CHARGE DISTRIBUTION

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