Quantum chemical modeling of UV Spectra of Polyurethane Structural Fragments

Results of TDDFT calculations of characteristics for excited singlet states of mono- and diisocyanates and carbamates containing from one to three phenyl groups are presented. The influence of the structural composition of the isocyanate/carbamate on the formation of its UV absorption spectrum was analyzed.

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Correspondence to M. B. Shundalau.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 79, No. 3, pp. 361–365, May–June, 2012.

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Ksenofontov, M.A., Umreiko, D.S. & Shundalau, M.B. Quantum chemical modeling of UV Spectra of Polyurethane Structural Fragments. J Appl Spectrosc 79, 339–343 (2012). https://doi.org/10.1007/s10812-012-9606-2

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Keywords

  • ab initio calculation
  • density functional theory
  • UV spectrum
  • isocyanates
  • urethanes