Synthesis, X-ray studies, spectroscopic characterization and DFT calculations of p-tolylimido rhenium(V) complexes bearing an imidazole-based ligand

  • 10.1016/j.poly.2010.10.002
  • Polyhedron
  • p 142-153, Volume 30, Issue 1,
  • journal-article
Novelp -tolylimido rhenium(V) complexes [Re(p-NC 6 H 4 CH 3 )X 2 (hpb)(PPh 3 )] and [Re(p-NC 6 H 4 CH 3 )(hpb) 2 (PPh 3 )]X (X = Cl, Br) have been obtained in the reactions of [Re(p-NC 6 H 4 CH 3 )X 3 (PPh 3 ) 2 ] with 2-(2-hydroxyphenyl)-1H-benzimidazole (Hhpb). The compounds were identified by elemental analysis IR, UV–Vis spectroscopy and X-ray crystallography. The electronic structures of the complex [Re(p-NC 6 H 4 CH 3 )Cl 2 (hpb)(PPh 3 )] and the cation [Re(p-NC 6 H 4 CH 3 )(hpb) 2 (PPh 3 )] + have been calculated with the density functional theory (DFT) method. Additional information about binding in the [Re(p-NC 6 H 4 CH 3 )Cl 2 (hpb)(PPh 3 )] and [Re(p-NC 6 H 4 CH 3 )(hpb) 2 (PPh 3 )] + has been obtained by NBO analysis. The electronic spectra of [Re(p-NC 6 H 4 CH 3 )Cl 2 (hpb)(PPh 3 )] and [Re(p-NC 6 H 4 CH 3 )(hpb) 2 (PPh 3 )]Cl were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ.
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