Synthesis, spectroscopic investigation, structural characterization and DFT calculation of the complexes [ReX2(N2COPh)(4-PhPyr)(PPh3)2] (X = Cl, Br)

The reactions of [ReX2(η2-N2COPh-N′,O)(PPh3)2] with 4-phenylpyrimidine have been performed. As a result, the two complexes [ReX2(N2COPh)(4-PhPyr)(PPh3)2] (X = Cl, Br) (4-PhPyr = 4-phenylpyrimidine), isostructural in the solid state, have been obtained. The crystal and molecular structures of ([ReCl2(N2COPh)(4-PhPyr)(PPh3)2])2·CHCl3 (1) and ([ReBr2(N2COPh)(4-PhPyr)(PPh3)2])2·CHCl3 (2) have been determined. The electronic structure of [ReCl2(N2COPh)(4-PhPyr)(PPh3)2] has been examined using the density functional theory (DFT) method. The spin-allowed electronic transitions of 1 have been calculated with the time-dependent DFT method, and the UV–Vis spectrum of [ReCl2(N2COPh)(4-PhPyr)(PPh3)2] has been discussed on this basis.

Graphical abstractThe reactions of [ReX2(η2-N2COPh-N′,O)(PPh3)2] with 4-phenylpyrimidine have been performed. As a result, the two complexes ([ReX2(N2COPh)(4-PhPyr)(PPh3)2])2·CHCl3 (X = Cl, Br) (4-PhPyr = 4-phenylpyrimidine), isostructural in the solid state, have been obtained and their molecular structures determined. The electronic structure of [ReCl2(N2COPh)(4-PhPyr)(PPh3)2] has been examined by the density functional theory (DFT) method.Figure optionsDownload full-size imageDownload as PowerPoint slide