Simulating terahertz absorption of fluorinated phenylacetylene biphenyl liquid crystal molecules

摘要： Based on the density functional theory, ten kinds of fluoro-substituted liquid crystal derivative molecules, 4-butyl-4’-[(4-butylphenyl)acetylene]biphenyl, are simulated using Gaussian09 package with Opt+Freq optimization type and B3LYP/6-311g basis set. Comparing the substituted position and number of fluorine atoms, the absorption in terahertz region is discussed. Because measurement data of liquid crystal material absorption is lacking, we can only compare in the range of 0.3?3 THz. The results show that the calculation results have the same trend as the experimental measurement absorption curve of related literature. As a conclusion, our calculations can better reflect the absorption of molecular materials and provide effective suggestions for the design and synthesis of related molecules.