杯[4]芳烃的构象间转换机理的CNDO/2法研究  

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

作　　者：李勇[1] 郑衍昭 郭金梁[1] 宋心琦[1] 

机构地区：[1]清华大学化学系,北京100084

出　　处：《物理化学学报》1995年第7期627-631,共5页Acta Physico-Chimica Sinica

基　　金：国家自然科学基金

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．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.

关 键 词：杯[4]芳烃 构象转换机理 CNDO/2 近似计算 

分 类 号：O625[理学—有机化学] O621.13[理学—化学]