Journal of Applied Spectroscopy

, Volume 79, Issue 2, pp 165–172 | Cite as

Structure and vibrational IR spectra of a UCl4⋅2DMSO complex

  • M. B. ShundalauEmail author
  • P. S. Chybirai
  • A. I. Komyak
  • A. P. Zazhogin
  • D. S. Umreiko

Structural models are designed and spectral characteristics are computed based on DFT calculations for a complex of uranium tetrachloride with two molecules of dimethylsulfoxide (UCl4⋅2DMSO). The calculations were carried out using a B3LYP hybrid functional in the LANL2DZ effective core potential approximation for the uranium atom and a cc-pVDZ all-electron basis set for all other atoms. Two structural variants were found for the complex. In the first of them, which is more stable, DMSO molecules are coordinated to the central uranium atom through oxygen atoms whereas in the second one, whose energy is 225 kJ/mol higher, the coordination proceeds through sulfur atoms. The obtained spectral characteristics are analyzed and compared with experimental data. Spectral features that are characteristic of the complexation process are identified. The adequacy of the proposed models and the agreement between calculation and experiment are demonstrated.


ab initio calculation density functional theory effective core potential IR spectrum uranium tetrachloride (UCl4dimethylsulfoxide (DMSO) coordination complexes 


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Copyright information

© Springer Science+Business Media, Inc. 2012

Authors and Affiliations

  • M. B. Shundalau
    • 1
    Email author
  • P. S. Chybirai
    • 1
  • A. I. Komyak
    • 1
  • A. P. Zazhogin
    • 1
  • D. S. Umreiko
    • 2
  1. 1.Belarusian State UniversityMinskBelarus
  2. 2.A. N. Sevchenko Institute of Applied Physical ProblemsBelarusian State UniversityMinskBelarus

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