Molecular vibration mode assignment of nematic liquid crystal 5CB on Terahertz spectra |
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| Authors: | Chen Zezhang Jiang Yurong Li Meng Jiang Lulu |
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| Affiliation: | 1. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, China;2. College of Physics and Electronic Engineering, Xinxiang University, Xinxiang, China |
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| Abstract: | 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 0–15 THz, 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 14.769 THz 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. |
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| Keywords: | terahertz spectra 5CB nematic liquid crystal density functional theory vibration assignment |
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