Springer Verlag, Structural Chemistry, 4(22), p. 765-774
DOI: 10.1007/s11224-011-9753-8
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Novel rhenium(V) oxocomplexes have been obtained in the reactions of [ReOX3(EPh3)2] (X = Cl, Br; E = P, As) with 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenol (HL). All the compounds were identified by elemental analysis IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure and spectroscopic features of [ReOBr2(L)(PPh3)] have been further investigated by means of the density functional theory (DFT) and time-dependent DFT methods. Additional information about binding in the title compounds has been obtained by NBO analysis.