p-Tolylimido rhenium(V) complexes – Synthesis, X-ray studies, spectroscopic characterization and DFT calculations

The p-tolylimido rhenium(V) complexes [Re(p-NC6H4CH3)X3(EPh3)2] (X = Cl, Br; E = As, P) and [Re(p-NC6H4CH3)Cl2(hmpbta)(PPh3)]·MeCN have been synthesized and characterized spectroscopically and structurally. The electronic spectra of [Re(p-NC6H4CH3)Cl3(PPh3)2] and [Re(p-NC6H4CH3)Cl2(hmpbta)(PPh3)](Hhmpbta-2-(2′-hydroxy-5′-methylphenyl)benzotriazole) were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. Additional information about bonding between the rhenium atom and p-tolylimido ligand in the complexes [Re(p-NC6H4CH3)Cl3(PPh3)2] and [Re(p-NC6H4CH3)Cl2(hmpbta)(PPh3)] was obtained by NBO analysis.

Graphical abstractThe p-tolylimido rhenium(V) complexes [Re(p-NC6H4CH3)X3(EPh3)2] (X = Cl, Br; E = As, P) and [Re(p-NC6H4CH3)Cl2(hmpbta)(PPh3)]·MeCN have been synthesized and characterized spectroscopically and structurally. The electronic spectra of [Re(p-NC6H4CH3)Cl3(PPh3)2] and [Re(p-NC6H4CH3)Cl2(hmpbta)(PPh3)] were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ. Additional information about bonding between the rhenium atom and p-tolylimido ligand in the complexes [Re(p-NC6H4CH3)Cl3(PPh3)2] and [Re(p-NC6H4CH3)Cl2(hmpbta)(PPh3)] was obtained by NBO analysis.Figure optionsDownload full-size imageDownload as PowerPoint slide