Structure and optical properties of the 4-cyano-4′-n-pentylbiphenyl dimers and trimers

ABSTRACT

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.

Graphical abstract

KEYWORDS:

• Liquid crystal
• electronic absorption spectra
• IR spectra
• DFT

Disclosure statement

No potential conflict of interest was reported by the authors.