New oxorhenium complexes with 2-(2′-hydroxyphenyl)-2-benzoxazolinato ligand. X-ray structure and DFT calculations for [ReOX2(hbo)(AsPh3)] and [ReOX2(hbo)(PPh3)] complexes

The reactions of [ReOX3(AsPh3)2] and [ReOX3(PPh3)2] with 2-(2′-hydroxyphenyl)-2-benzoxazoline (Hhbo) have been examined and [ReOX2(hbo)(AsPh3)] and [ReOX2(hbo)(PPh3)] (X = Cl, Br) complexes have been obtained. The crystal and molecular structures of [ReOCl2(hbo)(AsPh3)] (1) and [ReOBr2(hbo)(PPh3)] (4) have been determined. The electronic structures of 1 and 4 have been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of 1 and 4 have been calculated with the time-dependent DFT method, and the UV–Vis spectra of these complexes have been discussed.

Graphical abstractThe reactions of [ReOX3(AsPh3)2] and [ReOX3(PPh3)2] with 2-(2′-hydroxyphenyl)-2-benzoxazoline (Hhbo) have been examined and [ReOX2(hbo)(AsPh3)] and [ReOX2(hbo)(PPh3)] (X = Cl, Br) complexes have been obtained. The crystal and molecular structures of [ReOCl2(hbo)(AsPh3)] (1) and [ReOBr2(hbo)(PPh3)] (4) have been determined. The electronic structures of 1 and 4 have been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of 1 and 4 have been calculated with the time-dependent DFT method, and the UV–Vis spectra of these complexes have been discussed.Figure optionsDownload full-size imageDownload as PowerPoint slide