Ab initio study of sphere-like mesogen properties  

作　　者：丁涪江 张良辅 吴添智 江丽葵 

机构地区：[1]Chengdu Institute of Organic Chemistry, Chinese Academy of Sciences, Chengdu, Sichuan 610041, China

出　　处：《Chinese Journal of Chemistry》1999年第6期586-591,3,共6页中国化学（英文版）

基　　金：Project (No. 29673041) supported by the National Natural Science Foundation of China.

摘　　要：Sphere-like compound C8H17Si(OPhC12H25)3N (1) forms mesophases. In order to investigate the relationship between molecular structure and liquid crystal properties, structural studies are carried out on the model molecules of compound 1 and its substituted derivatives using ab initio calculations. The results show that the cyano or chloro substituted tribenzosilatrane compounds R Si(OPhR2)3N (R1,R2 = CN or Cl) have much bigger dipole moments or anisotropy of polarizability and more like sphere than the corresponding alkyl substituted compounds. Cyano or chloro substituted tribenzosilatranes would be better candidates for sphere-like mesogens.Sphere-like compound C8H17Si(OPhC12H25)3N (1) forms mesophases. In order to investigate the relationship between molecular structure and liquid crystal properties, structural studies are carried out on the model molecules of compound 1 and its substituted derivatives using ab initio calculations. The results show that the cyano or chloro substituted tribenzosilatrane compounds R Si(OPhR2)3N (R1,R2 = CN or Cl) have much bigger dipole moments or anisotropy of polarizability and more like sphere than the corresponding alkyl substituted compounds. Cyano or chloro substituted tribenzosilatranes would be better candidates for sphere-like mesogens.

关 键 词：Sphere-like mesogen tribenzeosilatrane ab initio calculation 

分 类 号：O627[理学—有机化学]