研究目的
Investigating the absorption of ten kinds of fluoro-substituted liquid crystal derivative molecules in the terahertz region to provide effective suggestions for the design and synthesis of related molecules.
研究成果
The substitution of fluorine atoms in the molecules increased the absorption of the THz waves. The different numbers and different positions of fluorine atom substitutions had a great influence on the intensity, position, and number of absorption peaks. The calculation results were consistent with the experimental results, confirming the reliability of the discussion. The study provides useful information for the design and synthesis of new liquid crystal molecules.
研究不足
The experimental measurement of liquid crystal material absorption is lacking, especially in the low terahertz band, which makes it difficult to compare the calculated results with experimental measurements. The experimental error for the low-frequency band is large, so the comparisons of the results could not be completely the same.
1：Experimental Design and Method Selection:
Density functional theory calculations were performed using the Gaussian09 package to determine the absorption spectra of ten fluorine-containing liquid crystal molecules in the THz band. The method used was the Opt+Freq type and B3LYP/6-311g basis set to optimize the molecular structure and obtain infrared absorption spectra.
2：Sample Selection and Data Sources:
The molecular structure used in this study is based on the basic structure of LMR molecules by replacing the hydrogen atoms at different positions on the benzene ring with fluorine atoms and changing the number of fluorine atoms.
3：List of Experimental Equipment and Materials:
Gaussian09 software package.
4：Experimental Procedures and Operational Workflow:
The molecules were simulated using Gaussian09 with the specified basis set and optimization type. The absorption spectra were then analyzed to discuss the absorption in the terahertz region.
5：Data Analysis Methods:
The absorption spectra were compared with experimental data from literature to verify the accuracy of the calculation methods.
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