Structural Chemistry

, Volume 26, Issue 5–6, pp 1451–1458 | Cite as

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

  • Sergey A. Shlykov
  • Yuriy A. Zhabanov
  • Nina I. Giricheva
  • Anton G. Girichev
  • Georgiy V. Girichev
Original Research
First Online:
Received:
Accepted:

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.

Keywords

Beryllium dihalides Gas electron diffraction Mass spectrometry Quantum chemistry Dimerization enthalpy BSSE 
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Notes

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.

Supplementary material

11224_2015_614_MOESM1_ESM.doc (70 kb)
Supplementary material 1 (DOC 69 kb)

References

  1. 1.
    Vogt N, Girichev GV, Vogt J, Girichev AG (1995) J Mol Struct 352/353:175–179CrossRefGoogle Scholar
  2. 2.
    Girichev AG, Giricheva NI, Vogt N, Girichev GV, Vogt J (1996) J Mol Struct 384:175–182CrossRefGoogle Scholar
  3. 3.
    Giricheva NI, Girichev GV, Girichev AG, Shlykov SA (2000) Struct Chem 5:313–318CrossRefGoogle Scholar
  4. 4.
    Akishin PA, Spiridonov VP, Sobolev GA (1958) Doklady Akad Nauk SSSR 18(6):1134–1137Google Scholar
  5. 5.
    Kaupp M, Schleyer PR, Stoll H, Preuss HJ (1991) Am Chem Soc 11(3):6012–6020CrossRefGoogle Scholar
  6. 6.
    Milman V, Lee MH (1996) J Phys Chem 100:6093–6096CrossRefGoogle Scholar
  7. 7.
    Grirchev AG (1997) Structure and energetics of beryllium dihalides. Ph.D. thesis, IvanovoGoogle Scholar
  8. 8.
    Snelson A (1968) J Chem Phys 72:250–252CrossRefGoogle Scholar
  9. 9.
    Girichev GV, Shlykov SA, Giricheva NI, Girichev AG (1999) Zh Fiz Khim (Russian) 73:632–635Google Scholar
  10. 10.
    Shlykov SA, Tutukin AV, Girichev GV (2000) Zh Fiz Khim (Russian) 74:338–340Google Scholar
  11. 11.
    Girichev GV, Utkin AN (1984) Revichev Yu F. Prib Tekh Eksp (Russian) N2:187–190Google Scholar
  12. 12.
    Girichev GV, Shlykov SA, Petrova VN, Subbotyina NY, Lapshina SB, Danilova TG (1988) Izv Vysh Uchebn Zaved Khim Khim Technol (Russian) 31:46–51Google Scholar
  13. 13.
    Girichev EG, Zakharov AV, Girichev GV, Bazanov MI (2000) Izv Vysh Uchebn ZavedTechnol Text Prom (Russian) 2:142–146Google Scholar
  14. 14.
    Andersen B, Seip HM, Strand TG, Stølevik R (1969) Acta Chem Scand 23:3224–3234CrossRefGoogle Scholar
  15. 15.
    Girichev GV (1989) Zh Fiz Khim 63:2273–2276Google Scholar
  16. 16.
    Granovsky AA (2007) PC GAMESS version 7.0. http://classic.chem.msu.su/gran/gamess/index.html
  17. 17.
    Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14(11):1347–1363CrossRefGoogle Scholar
  18. 18.
    Bergner A, Dolg M, Kuechle W, Stoll H, Preuss H (1993) Mol Phys 80:1431–1441CrossRefGoogle Scholar
  19. 19.
    Martin JML, Sundermann A (2001) J Chem Phys 114(8):3408–3420CrossRefGoogle Scholar
  20. 20.
    The Extensible Computational Chemistry Environment Basis Set Database, Version 6/19/03, developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of EnergyGoogle Scholar
  21. 21.
    Cyvin SJ (1968) Molecular vibrations and mean square amplitudes. OsloGoogle Scholar
  22. 22.
    Sliznev VV, Lapshina SB, Girichev GV (2002) Zh Strukt Khim 43(6):989–1000Google Scholar
  23. 23.
    Ukaji T, Kuchitsu K (1966) Bull Chem Soc 39:2153–2156CrossRefGoogle Scholar
  24. 24.
    Frum CI, Engleman R, Bernath PF (1991) J Chem Phys 95:1435–1440CrossRefGoogle Scholar
  25. 25.
    Yu S, Shayesteh A, Bernath PF (2005) J Chem Phys 123:134303CrossRefGoogle Scholar
  26. 26.
    Bartell LS (1963) J Chem Phys 38:1827–1833CrossRefGoogle Scholar
  27. 27.
    Hargittai M (2000) Chem Rev 100:2233–2301CrossRefGoogle Scholar
  28. 28.
    Sipachev VA (2001) J Mol Struct 567:67–72CrossRefGoogle Scholar
  29. 29.
    Hargittai M (2005) Struct Chem 16:33–40CrossRefGoogle Scholar
  30. 30.
    Donald KJ, Hoffmann R (2006) J Am Chem Soc 128:11236–11249CrossRefGoogle Scholar
  31. 31.
    Greenwood NN, Earnshaw A (1997) Chemistry of the elements, 2nd edn. Butterworth-Heinemann, OxfordGoogle Scholar
  32. 32.
    Solomonik VG, Smirnov AN, Mileyev MA (2005) Rus J Coord Chem 31:203–212CrossRefGoogle Scholar
  33. 33.
    Mann JB (1970) Ionisation cross section of the elements. In: Proceedings of the international conference of mass spectroscopy, TokyoGoogle Scholar
  34. 34.
    Thermodynamic properties of individual compounds (1981) MoscowGoogle Scholar
  35. 35.
    Belousov VI, Sidorov LN, Komarov SA, Akishin PA (1967) Zhurn Fiz Khim (in Russian) 41:2969–2971Google Scholar
  36. 36.
    Buchler A, Klemperer W (1958) J Chem Phys 29:121–123CrossRefGoogle Scholar
  37. 37.
    Snelson A (1966) J Chem Phys 70:3208–3217CrossRefGoogle Scholar
  38. 38.
    Snelson A, Syvin BN, Syvin SJ (1974) Z Anorg Allg Chem 410:206–212CrossRefGoogle Scholar
  39. 39.
    Buchler A, Stauffer JL, Klemperer W (1964) J Am Chem Soc 86:4544–4550CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2015

Authors and Affiliations

  • Sergey A. Shlykov
    • 1
  • Yuriy A. Zhabanov
    • 1
  • Nina I. Giricheva
    • 2
  • Anton G. Girichev
    • 1
  • Georgiy V. Girichev
    • 1
  1. 1.Research Institute for Thermodynamics and Kinetics of Chemical ProcessesIvanovo State University of Chemistry and TechnologyIvanovoRussia
  2. 2.Ivanovo State UniversityIvanovoRussia

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