Structure of ScBr3 and Sc2Br6 molecules determined by the synchronous gas-phase electron diffraction and mass spectrometric experiment and quantum chemical calculations |
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| Authors: | S. A. Shlykov A. V. Zakharov G. V. Girichev |
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| Affiliation: | (1) Ivanovo State University of Chemistry and Technology, Ivanovo |
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| Abstract: | The structure of monomeric and dimeric molecules of scandium tribromide is studied by the synchronous electron diffraction and mass spectrometric experiment at T = 888(10) K and also by the quantum chemical calculations. The experimental data on the structural parameters of ScBr3 molecule were obtained for the first time; also for the first time the molecular structure of Sc2Br6 dimeric molecule was studied. It is found that the ScBr3 molecule has the C 3v effective configuration with the distance r g (Sc-Br) = 2.430(3) Å and the valence angle ∠g(Br-Sc-Br) = 117.6(5)°. The equilibrium structure of the given molecule is planar with D 3h symmetry. According to a theoretical study by DFT and MP2 methods, Sc2Br6 molecule has the equilibrium structure of D 2h symmetry with four Sc-Br bridge bonds. It was confirmed by the results of the electron diffraction analysis. |
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| Keywords: | gas-phase electron diffraction quantum chemistry mass spectrometry scandium tribromide scandium tribromide dimer molecular structure frequencies of vibrations |
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