物理化学学报 >> 1995, Vol. 11 >> Issue (07): 627-631.doi: 10.3866/PKU.WHXB19950712

研究论文 上一篇    下一篇

杯[4]芳烃的构象间转换机理的CNDO/2法研究

李勇,郑衍昭,郭金梁,宋心琦   

  1. 清华大学化学系|北京 100084
  • 收稿日期:1994-07-12 修回日期:1900-01-01 发布日期:1995-07-15
  • 通讯作者: 李勇

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
  • Contact: Li Yong

摘要:

利用CNDO/2近似方法对25,26,27,28-四羟基杯[4]芳烃的四种不同构象的平衡几何构型以及所有可能发生的构象间转换的势垒能量进行了计算.在此基础上提出了合理的杯[4]芳烃的构象间转换机理,指出部分锥形构象是必经途径.利用该机理可以圆满地解释某些实验现象.

关键词: 杯[4]芳烃, 平衡几何构型, 构象转换机理, CNDO/2近似计算

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