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

文献情報

出版日 2008-09-22

DOI 10.1039/B808071B

インパクトファクター 3.676

著者

Sergey A. Shlykov, Anton V. Titov, Heinz Oberhammer, Nina I. Giricheva, Georgiy V. Girichev

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要旨

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%.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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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Physical Chemistry Chemical Physics

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