| Ab initio study of sphere-like mesogen properties |
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| 作者姓名： | 丁涪江 张良辅 吴添智 江丽葵 |
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| 作者单位： | Chengdu Institute of Organic Chemistry，Chinese Academy of Sciences，Chengdu，Sichuan 610041，China，Chengdu Institute of Organic Chemistry，Chinese Academy of Sciences，Chengdu，Sichuan 610041，China，Chengdu Institute of Organic Chemistry，Chinese Academy of Sciences，Chengdu，Sichuan 610041，China，Chengdu Institute of Organic Chemistry，Chinese Academy of Sciences，Chengdu，Sichuan 610041，China |
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| 基金项目： | Project (No. 29673041) supported by the National Natural Science Foundation of China. |
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| 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 ah initio calculations. The results show that the cyano or chloro substituted tribenzosilatrane compounds R1Si(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 meso-gens.
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Ab initio study of sphere-like mesogen properties |
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| DING,Fu-Jiang ZHANG,Liang-Fu
WU,Tian-Zhi JIANG,Li-Kui
Chengdu Institute of Organic Chemistry,Chinese Academy of Sciences,Chengdu,Sichuan ,China.Ab initio study of sphere-like mesogen properties[J].Chinese Journal of Chemistry,1999,17(6):586-591. |
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| Authors: | DING Fu-Jiang ZHANG Liang-Fu
WU Tian-Zhi JIANG Li-Kui
Chengdu Institute of Organic Chemistry Chinese Academy of Sciences Chengdu Sichuan China |
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| Affiliation: | DING,Fu-Jiang ZHANG,Liang-Fu
WU,Tian-Zhi JIANG,Li-Kui
Chengdu Institute of Organic Chemistry,Chinese Academy of Sciences,Chengdu,Sichuan 610041,China |
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| Abstract: | 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 ah initio calculations. The results show that the cyano or chloro substituted tribenzosilatrane compounds R1Si(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 meso-gens. |
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| Keywords: | Sphere-like mesogen tribenzeosilatrane ab initio calculation |
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