Synthesis, spectroscopic characterization, X-ray structure and DFT calculations of p-tolylimido rhenium(V) complexes of 2,2′-dipyridylamine

The imido rhenium(V) complexes [Re(p-NC6H4CH3)X(OMe)(Hdpa)(PPh3)]ReO4 (Hdpa = 2,2′-dipyridylamine and X = Cl in 1 and Br in 2) have been synthesized and characterised spectroscopically and structurally (by single-crystal X-ray diffraction). The experimental studies on 1 have been accompanied computationally by the density functional theory (DFT) and time-dependent DFT calculations. Additional information about the Re–NR bond characteristics in [Re(p-NC6H4CH3)Cl(OMe)(Hdpa)(PPh3)]+ was obtained by NBO analysis.

The paper concerns two novel imido rhenium(V) complexes [Re(p-NC6H4CH3)Cl(OMe)(Hdpa)(PPh3)]ReO4 (1) and [Re(p-NC6H4CH3)Br(OMe)(Hdpa)-(PPh3)]ReO4 (2). The compounds have been synthesized and characterised spectroscopically and structurally (by single-crystal X-ray diffraction). The experimental studies on 1 have been accompanied computationally by the density functional theory (DFT) and time-dependent DFT calculations. Additional information about the Re–NR bond characteristics in [Re(p-NC6H4CH3)Cl(OMe)(dpa)(PPh3)]+ was obtained by NBO analysis.Figure optionsDownload as PowerPoint slide