Nucleophilic addition of water to 1-isoquinolinyl phenyl ketone. The synthesis, spectroscopic investigation, crystal and molecular structure and DFT calculations of [ReOBr2(iquinpk-OH)(PPh3)]

The reaction of [ReOBr3(PPh3)2] with 1-isoquinolinyl phenyl ketone in acetone has been examined and the novel complex [ReOBr2(iquinpk-OH)(PPh3)] has been obtained. The complex has been characterised by IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of [ReOBr2(iquinpk-OH)(PPh3)] has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of [ReOBr2(iquinpk-OH)(PPh3)] have been calculated with the time-dependent DFT method and the UV–Vis spectrum has been discussed on this basis.