Synthesis of [Re2Cl4(O)2(Aμ-O)(3,5-lut)4] and investigation of its structure via X-ray and spectroscopic measurements and DFT calculations

A combined experimental and computational study of the dinuclear rhenium(V) complex containing (ReO)(2)(A mu-O) core is presented in this article. The solid-state [Re2Cl4(O)(2)(A mu-O)(3,5-lut)(4)] (3,5-lut = 3,5-dimethylpyridine) complex was characterised structurally (by single crystal X-ray diffraction) and spectroscopically (by IR, NMR, UV-VIS). The electronic structure was examined using the density functional theory (DFT) method. The spin-allowed electronic transitions were calculated using the time-dependent DFT method, and the UV-VIS spectrum was discussed. (C) 2013 Institute of Chemistry, Slovak Academy of Sciences