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IR spectroscopic study of the conformational lability of 4′-ethyl-4-cyanobiphenyl

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Abstract

The conformational lability of 4′-ethyl-4-cyanobiphenyl molecules in solid crystal (SC) and isotropic liquid (IL) states was investigated by IR spectroscopic techniques (experiment and theory). IR absorption spectra were measured at 28°C–95°C in the frequency range 400 cm−1–4000 cm−1. Spectrum simulation was performed using the fragment method with allowance for the conformational fluctuations of molecules. The experimental and calculated spectra were compared and analyzed, and it was shown that in the IL, the samples are mixtures of conformers. The temperature changes in the spectra in the stated range are caused by the conformational lability of molecules.

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Authors and Affiliations

  1. N. G. Chernyshevskii Saratov State University, Russia

    L. M. Babkov & S. V. Trukhachev

  2. Institute of Physics, National Academy of Sciences, Kiev, Ukraine

    I. I. Gnatyuk & G. A. Puchkovskaya

Authors
  1. L. M. Babkov
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  2. I. I. Gnatyuk
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  3. G. A. Puchkovskaya
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  4. S. V. Trukhachev
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Additional information

Original Russian Text Copyright © 2004 by L. M. Babkov, I. I. Gnatyuk, G. A. Puchkovskaya, and S. V. Trukhachev

Translated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 3, pp. 398–405, May–June, 2004.

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Babkov, L.M., Gnatyuk, I.I., Puchkovskaya, G.A. et al. IR spectroscopic study of the conformational lability of 4′-ethyl-4-cyanobiphenyl. J Struct Chem 45, 374–381 (2004). https://doi.org/10.1007/s10947-005-0002-0

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  • DOI: https://doi.org/10.1007/s10947-005-0002-0

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