S. A. Shlykov, A. V. Zakharov, G. Girichev
2007
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Influential Citations
2
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Journal
Journal of Structural Chemistry
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 C3v effective configuration with the distance rg(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 D3h symmetry. According to a theoretical study by DFT and MP2 methods, Sc2Br6 molecule has the equilibrium structure of D2h symmetry with four Sc-Br bridge bonds. It was confirmed by the results of the electron diffraction analysis.