TY - JOUR

T1 - Structure and optical properties of the 4-cyano-4′-n-pentylbiphenyl dimers and trimers

AU - Andreeva, Tatiana

AU - Bedrina, Marina

PY - 2019/6/22

Y1 - 2019/6/22

N2 - 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.

AB - 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.

KW - DFT

KW - electronic absorption spectra

KW - IR spectra

KW - Liquid crystal

UR - http://www.scopus.com/inward/record.url?scp=85067888506&partnerID=8YFLogxK

U2 - 10.1080/02678292.2019.1631966

DO - 10.1080/02678292.2019.1631966

M3 - Article

AN - SCOPUS:85067888506

JO - Liquid Crystals

JF - Liquid Crystals

SN - 0267-8292

ER -