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

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Journal of Applied Spectroscopy Aims and scope

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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Authors and Affiliations

  1. Belarusian State University, 4 Nezavisimosti Ave., Minsk, 220030, Belarus

    M. B. Shundalau, P. S. Chybirai, A. I. Komyak & A. P. Zazhogin

  2. A. N. Sevchenko Institute of Applied Physical Problems, Belarusian State University, Minsk, Belarus

    M. A. Ksenofontov & D. S. Umreiko

Authors
  1. M. B. Shundalau
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  2. P. S. Chybirai
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  3. A. I. Komyak
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  4. A. P. Zazhogin
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  5. M. A. Ksenofontov
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  6. D. S. Umreiko
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Correspondence to M. B. Shundalau.

Additional information

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, 326–336 (2011). https://doi.org/10.1007/s10812-011-9466-1

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  • DOI: https://doi.org/10.1007/s10812-011-9466-1

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