Modeling of structures and calculation of IR vibrational spectra of N,N-dimethylformamide dimers by density functional theory

We present results of ab initio and DFT calculations of the structure and IR vibrational spectra of the monomer and dimers of N,N-dimethylformamide (DMF). The calculations were carried out in the B3LYP/cc-pVDZ approximation with subsequent force-field scaling. The calculated characteristics of the vibrational spectra of DMF show satisfactory agreement with experimental values, allowing 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. 78, No. 3, pp. 351–361, May–June, 2011.

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Shundalau, M.B., Chybirai, P.S., Komyak, A.I. et al. Modeling of structures and calculation of IR vibrational spectra of N,N-dimethylformamide dimers by density functional theory. J Appl Spectrosc 78, 326 (2011). https://doi.org/10.1007/s10812-011-9466-1

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Keywords

  • ab initio calculation
  • density functional theory
  • IR spectrum
  • N,N-dimethylformamide (DMF)
  • forcefield scaling