Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (07): 627-631.doi: 10.3866/PKU.WHXB19950712

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CNDO/2 Studies on the Mechanism of Conformational Interconversion of Calix[4]arene

Li Yong,Zheng Yan-Zhao,Guo Jin-Liang,Song Xin-Qi   

  1. Department of Chemistry,Tsinghua University,Beijing 100084
  • Received:1994-07-12 Revised:1900-01-01 Published:1995-07-15
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Abstract:

The equilibrium molecular geometries of four different conformations and energy barriers of all possible conformational interconversion paths were calculated for 25,26, 27, 28-tetrahydroxycalix[4]arene based on CNDO/2 method. The rational mechanism of conformational interconversion was proposed, and a partial cone conformation was suggested as a key intermediate for the interconversion. Some experimental phenomena were well explained by using the mechanism.

Key words: Calix[4]aene, Equilibrium molecular geometry, Conformational interconversion, CNDO/2