文献类型：期刊文献

英文题名：Molecular vibration mode assignment of nematic liquid crystal 5CB on Terahertz spectra

作者：Chen Zezhang[1,2];Jiang Yurong[1];Li Meng[1];Jiang Lulu[1];Ma Heng[1]

第一作者：陈泽章;Chen Zezhang

通讯作者：Ma, H[1]

机构：[1]Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang, Peoples R China;[2]Xinxiang Univ, Coll Phys & Elect Engn, Xinxiang, Peoples R China

第一机构：Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang, Peoples R China

通讯机构：[1]corresponding author), Henan Normal Univ, Coll Phys & Elect Engn, Xinxiang, Peoples R China.

年份：2015

卷号：42

期号：7

起止页码：947-953

外文期刊名：LIQUID CRYSTALS

收录：;Scopus(收录号：2-s2.0-84938414456);WOS:【SCI-EXPANDED(收录号:WOS:000359533500002)】；

基金：This work was supported by the National Natural Science Foundation of China [no. 11074066].

语种：英文

外文关键词：density functional theory; 5CB; terahertz spectra; nematic liquid crystal; vibration assignment

摘要：Using DFT/B3LYP/6-311++G** method, the molecular structure and absorption spectra in terahertz (THz) range of liquid crystal 5CB are investigated. In a frequency range 0-15THz, an assignment of the vibrational modes corresponding to absorption frequencies is performed using potential energy distribution for the first time. It is found that the cyano group radical (-CN) do actively take part in the strongest THz absorption of 1.743, 3.942, 5.169 and 14.769THz in different vibration modes. The results suggest that the strong polar group should be avoided in designing liquid crystal molecule and mixtures in order to reduce the absorption intensity in THz range.