Premium
Ab initio study of sphere‐like mesogen properties
Author(s) -
FuJiang Ding,,
LiangFu Zhang,,
TianZhi Wu,,
LiKui Jiang,
Publication year - 1999
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19990170605
Subject(s) - chemistry , mesogen , polarizability , ab initio , dipole , coordination sphere , liquid crystal , crystallography , molecule , ab initio quantum chemistry methods , alkyl , anisotropy , computational chemistry , crystal structure , organic chemistry , liquid crystalline , condensed matter physics , phase (matter) , physics , quantum mechanics
Sphere‐like compound C 8 H 17 Si(OPhC 12 H 25 ) 3 N (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(OPhR 2 ) 3 N (R 1 ,R 2 = 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.