Quantum chemical analysis of vibrational spectra of methylphenylcarbamate

We present results of ab initio and DFT calculations of the structure, potential function of internal rotation of the methyl group, and vibrational frequencies and intensities in IR and Raman spectra of methylphenylcarbamate. The calculations were carried out in different basis sets in the HF, MP2, and DFT/B3LYP approximations with partial force field scaling. The influence of the phenyl substituent on structural and spectral characteristics of the urethane group has been analyzed. Calculated characteristics of vibrational spectra show satisfactory agreement with experimental values.

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Correspondence to M. B. Shundalov.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 76, No. 4, pp. 485–492, July–August, 2009.

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Shundalov, M.B., Pitsevich, G.A., Ksenofontov, M.A. et al. Quantum chemical analysis of vibrational spectra of methylphenylcarbamate. J Appl Spectrosc 76, 457–463 (2009). https://doi.org/10.1007/s10812-009-9237-4

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Key words

  • ab initio and DFT calculations
  • torsional potential
  • infrared spectra
  • Raman spectra
  • methylphenylcarbamate