https://doi.org/10.1140/epje/s10189-023-00305-7
Regular Article - Soft Matter
Dye spectra of benzene derivatives in the liquid-crystalline phase of 4-n-pentyl-4΄-cyanobiphenyl
Saint Petersburg State University, Saint Petersburg, Russia
Received:
15
March
2023
Accepted:
26
May
2023
Published online:
12
June
2023
In the present paper, we study the interaction of associates (dimers and trimers) of 4-n-pentyl-4΄-cyanobiphenyl (5CB) with 1, 2-Diamino-4-nitrobenzene and N, N-Dimethyl-4-nitrosoaniline dye molecules. The structures of the intermolecular complexes were studied using hybrid functionals of the DFT method M06 and B3LYP with the 6–31 + G (d) basis set. The intermolecular binding energy of dyes with associates depends on the structure of the complexes and is about 5 kcal/mol. Vibrational spectra were calculated for all intermolecular systems. The electronic absorption spectra of dyes are sensitive to the structure of the mesophase. The pattern of the spectrum changes depending on the structure of the complex of the dimer or trimer with the dye molecule. The long-wavelength transition bands are characterized by shifts that are bathochromic for 1, 2-Diamino-4-nitrobenzene and hypsochromic for N, N-Dimethyl-4-nitrosoaniline.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
