Modeling the vibrational spectrum of 4,4′-diphenylmethane-bis(methyl)carbamate

We present results of ab initio calculations of the structure and vibrational IR spectrum for 4,4′-diphenylmethane-bis(methyl)carbamate (DPMC). Calculations were carried out in the HF/6-311G approximation with subsequent force-field scaling. The calculated characteristics of the vibrational spectrum of DPMC show satisfactory agreement with experimental values, which permits them to be used in spectral and structural analysis

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Correspondence to M. B. Shundalau.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 77, No. 3, pp. 333–339, May–June, 2010.

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Shundalau, M.B., Pitsevich, G.A., Ksenofontov, M.A. et al. Modeling the vibrational spectrum of 4,4′-diphenylmethane-bis(methyl)carbamate. J Appl Spectrosc 77, 309–314 (2010). https://doi.org/10.1007/s10812-010-9332-6

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Keywords

  • ab initio calculations
  • IR spectrum
  • 4,4′-diphenylmethane-bis(methyl)carbamate
  • force-field scaling