IR spectra, molecular modeling, and structure of 4'-pentyl-4-cyanobiphenyl

Lev M. Babkov; I. I. Gnatyuk; G. A. Puchkovskaya; S. V. Trukhachev

doi:10.1117/12.518616

23 September 2003 IR spectra, molecular modeling, and structure of 4'-pentyl-4-cyanobiphenyl

Lev M. Babkov, I. I. Gnatyuk, G. A. Puchkovskaya, S. V. Trukhachev

Proceedings Volume 5067, Saratov Fall Meeting 2002: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling III; Coherent Optics of Ordered and Random Media III; (2003) https://doi.org/10.1117/12.518616
Event: Saratov Fall Meeting 2002 Laser Physics and Photonics, Spectroscopy, and Molecular Modeling III; Coherent Optics of Ordered and Random Media III, 2002, Saratov, Russian Federation

Abstract

Conformational mobility and structure of 4' - pentyl - 4 - cyanobiphenyl in liquid and liquid-crystal states have been investigated by IR spectroscopy methods (both experimental and theory). IR absorption spectra have been measured in the 26° - 150°C temperature range, in the 400 - 4000 cm^-1spectral region. Theoretical modeling of IR spectra has been done by the method of fragments. Comparison between theoretical and experimental spectra allowed to draw a conclusion that samples under investigation were mixtures of different conformers. Spectral changes with temperature have been defined by the molecule conformational mobility which is small under the certain conditions. The most probable molecule configurations, realized in the sample in the mentioned temperature interval have been determined.

Citation Download Citation

Lev M. Babkov, I. I. Gnatyuk, G. A. Puchkovskaya, and S. V. Trukhachev "IR spectra, molecular modeling, and structure of 4'-pentyl-4-cyanobiphenyl", Proc. SPIE 5067, Saratov Fall Meeting 2002: Laser Physics and Photonics, Spectroscopy, and Molecular Modeling III; Coherent Optics of Ordered and Random Media III, (23 September 2003); https://doi.org/10.1117/12.518616

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