期刊
LIQUID CRYSTALS
卷 47, 期 1, 页码 125-135出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/02678292.2019.1631966
关键词
Liquid crystal; electronic absorption spectra; IR spectra; DFT
The variation of the spectral characteristics of liquid crystal molecules based on 4-cyano-4 '-n-pentylbiphenyl (5CB) was analysed depending on its associates structure using the quantum-chemical density functional hybrid potential methods B3LYP/6-31G and B3LYP/6-31G**. The electronic absorption spectra and IR spectra of dimers and trimers 5CB were calculated. It was shown that spectra are sensitive to the associates' structure. We can observe the appearance of new bands in spectra and splitting characteristic CN stretching vibrations (1-5 cm(-1)) in the vibrational spectra. [GRAPHICS] .
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