Structural and spectroscopic studies on rhenium(III) diphenyl(2-pyridyl)phosphine oxide complexes

The reactions of the [ReOX3(PPh3)2] (X = Cl, Br) complexes with diphenyl(2-pyridyl)phosphine (PPh2py) have been examined and two novel Re(III) compounds – [ReCl3(PPh3)(OPPh2py-O,N)] (1) and [ReBr3(PPh3)(OPPh2py-O,N)] (2) – have been obtained. The compounds have been studied by IR, UV–Vis spectroscopy, magnetic measurements and X-ray crystallography. The electronic structure of 1 has been calculated with the density functional theory (DFT) method. The spin-allowed triplet–triplet electronic transitions of 1 have been calculated with the time-dependent DFT method, and the UV–Vis spectra of the title compounds have been discussed on this basis.

Graphical abstractThe reactions of the complexes [ReOX3(PPh3)2] (X = Cl, Br) with diphenyl(2-pyridyl)phosphine (PPh2py) have been examined and two novel Re(III) compounds – [ReCl3(PPh3)(OPPh2py-O,N)] (1) and [ReBr3(PPh3)(OPPh2py-O,N)] (2) – have been obtained. The compounds have been studied by IR, UV–Vis spectroscopy, magnetic measurements and X-ray crystallography. The electronic structure of 1 has been calculated with the density functional theory (DFT) method. The spin-allowed triplet–triplet electronic transitions of 1 have been calculated with the time-dependent DFT method, and the UV–Vis spectra of the title compounds have been discussed on this basis.Figure optionsDownload full-size imageDownload as PowerPoint slide