IR absorption spectra of mesogenic crystals based on substituted aryl propargyl ethers of phenols (APEP) are calculated and analyzed using the LADY program. Force constants and interatomic potentials of atoms not covalently bonded adequately describe experimental IR spectra. The corresponding bands in the absorption spectra are interpreted. The influence of the substitution type on the force field of separate molecules in APEP crystals is clarified.
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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 76, No. 5, pp. 682–691, September–October, 2009.
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Agel’menev, M.E., Bratukhin, S.M., Muldakhmetov, Z.M. et al. Modelling of structure and interpretation of IR absorption spectra for crystals of substituted aryl propargyl ethers of phenols. J Appl Spectrosc 76, 646–655 (2009). https://doi.org/10.1007/s10812-009-9256-1
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DOI: https://doi.org/10.1007/s10812-009-9256-1