IR spectra of 4-butyl-4′-cyanobiphenyl in the liquid and solid-crystal states were measured in the 400–4000 cm–1 region at 28–70°C. Changes of the spectra as a function of temperature are due to the conformational fluxionality of the molecules according to calculated IR spectra of the possible 4-butyl-4′-cyanobiphenyl conformers. Calculations were carried out using the method of fragments and the LEV-100 program package. Bands sensitive to the conformational changes in the molecular structure were found. IR spectra have been interpreted. Conclusions have been made about the conformations of the sample in the solid-crystal and liquid phases.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 76, No. 3, pp. 325–333, May–June, 2009.
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Babkov, L.M., Gnatyuk, I.I., Puchkovskay, G.A. et al. IR spectra temperature changes and conformational structure of 4-butyl-4′-cyanobiphenyl. J Appl Spectrosc 76, 303–311 (2009). https://doi.org/10.1007/s10812-009-9192-0
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DOI: https://doi.org/10.1007/s10812-009-9192-0