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 the [ReOBr3(PPh3)2] complex with 1-isoquinolinyl phenyl ketone in acetone has been examined and the novel [ReOBr2(iquinpk-OH)(PPh3)] complex - has been obtained. It has been studied 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.