Synthesis, crystal, molecular and electronic structure of [ReOCl3(phen)] and [ReCl2(phen)(PPh3)2](ReO4) complexes

The reactions of [ReOCl3(OAsPh3)(AsPh3)] and [ReOCl3(PPh3)2] with 1,10-phenanthroline (phen) have been examined and the [ReOCl3(phen)] (1) and [ReCl2(phen)(PPh3)2](ReO4) (2) complexes have been obtained. The compounds have been studied by IR, UV-Vis spectroscopy and X-ray crystallography. The electronic structures of 1 and 2 have been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions have been calculated with the time-dependent DFT method for [ReOCl3(phen)], [ReCl2(phen)(PPh3)2]+ cation and ReO4- anion, and the UV-Vis spectra of the title compounds have been discussed on this basis.