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Issue 42, 2008
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The molecular structure of selenium dibromide as determined by combined gas-phase electron diffraction–mass spectrometric experiments and quantum chemical calculations

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Abstract

The vapour over solid SeBr4 at 10 °C was investigated with a combined gas-phase electron diffraction/mass spectrometric (GED/MS) method. The composition of the vapour derived from the mass spectra (43% SeBr2, 56.7% Br2 and 0.3% Se2Br2) was in agreement with the composition obtained from the analysis of the simultaneously recorded GED intensities (41(3)% SeBr2, 59(3)% Br2). The GED study results in the following geometric parameters (rg, ∠g values with total uncertainties): Se–Br = 2.306(5) Å and Br–Se–Br = 101.6(6)°. Most quantum chemical approximations (B3LYP, MP2, CCSD and CCSD(T) with relativistic effective core potentials and cc-pVTZ as well as aug-cc-pVTZ basis sets for the outer shells) overestimate the Se–Br bond length by 0.01 to 0.03 Å. All methods reproduce the bond angle correctly, except for the B3LYP method. Gas phase vibrational frequencies estimated from experimental vibrational amplitudes agree well with those measured by Raman spectroscopy in acetonitrile solutions. All computational methods overestimate vibrational frequencies, especially that for the symmetric stretch vibration, by about or 8 to 13%.

Graphical abstract: The molecular structure of selenium dibromide as determined by combined gas-phase electron diffraction–mass spectrometric experiments and quantum chemical calculations

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Publication details

The article was received on 12 May 2008, accepted on 28 Jul 2008 and first published on 22 Sep 2008


Article type: Paper
DOI: 10.1039/B808071B
Citation: Phys. Chem. Chem. Phys., 2008,10, 6438-6445

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    The molecular structure of selenium dibromide as determined by combined gas-phase electron diffraction–mass spectrometric experiments and quantum chemical calculations

    S. A. Shlykov, A. V. Titov, H. Oberhammer, N. I. Giricheva and G. V. Girichev, Phys. Chem. Chem. Phys., 2008, 10, 6438
    DOI: 10.1039/B808071B

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