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Combined gas electron diffraction/mass spectrometric study of beryllium diiodide assisted by quantum chemical calculations: structure and thermodynamics of beryllium dihalides

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Abstract

Molecular structure of beryllium diiodide, BeI2, was studied by combined gas-phase electron diffraction/mass spectrometry experiment at two temperatures, 501(5) and 722(10) K, and by theoretical calculations. Equilibrium structure of the monomer was found to be linear; thermal-averaged bond distance r g(Be–I) = 2.163(6) and 2.172(7) Å was determined for the low- and high-temperature experiment, respectively. Quantum chemical approaches DFT-B3LYP, MP2 and CCSD(T) were applied to calculate the geometric and vibration parameters of monomeric and dimeric Be2X4 (X = F, Cl, Br, I) molecules. Enthalpies of the dimerization processes 2BeX2(g) = Be2X4(g) were estimated on the base of quantum chemical results with the basis set superposition error (BSSE) taken into account and compared with the experimental thermodynamic values.

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Acknowledgments

We thank the Ministry of Education and Science of The Russian Federation (Project Supporting Program, Task No 4.1385.2014 K) for financial support. We appreciate interesting comments and advice of Dr. Valery V. Sliznev and Dr. Alexander V. Zakharov (ISUCT, Ivanovo, Russia) concerning the quantum chemical calculations.

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Authors and Affiliations

  1. Research Institute for Thermodynamics and Kinetics of Chemical Processes, Ivanovo State University of Chemistry and Technology, Sheremetevskiy Ave. 7, 153 000, Ivanovo, Russia

    Sergey A. Shlykov, Yuriy A. Zhabanov, Anton G. Girichev & Georgiy V. Girichev

  2. Ivanovo State University, Ermak St. 39, 153 025, Ivanovo, Russia

    Nina I. Giricheva

Authors
  1. Sergey A. Shlykov
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  2. Yuriy A. Zhabanov
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  3. Nina I. Giricheva
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  4. Anton G. Girichev
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  5. Georgiy V. Girichev
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Corresponding author

Correspondence to Sergey A. Shlykov.

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Dedicated to Professor Magdolna Hargittai on the occasion of her 70th birthday.

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Shlykov, S.A., Zhabanov, Y.A., Giricheva, N.I. et al. Combined gas electron diffraction/mass spectrometric study of beryllium diiodide assisted by quantum chemical calculations: structure and thermodynamics of beryllium dihalides. Struct Chem 26, 1451–1458 (2015). https://doi.org/10.1007/s11224-015-0614-8

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  • DOI: https://doi.org/10.1007/s11224-015-0614-8

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