کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1336475 | 979593 | 2011 | 12 صفحه PDF | دانلود رایگان |
Novel p-tolylimido rhenium(V) complexes [Re(p-NC6H4CH3)X2(hpb)(PPh3)] and [Re(p-NC6H4CH3)(hpb)2(PPh3)]X (X = Cl, Br) have been obtained in the reactions of [Re(p-NC6H4CH3)X3(PPh3)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-NC6H4CH3)Cl2(hpb)(PPh3)] and the cation [Re(p-NC6H4CH3)(hpb)2(PPh3)]+ have been calculated with the density functional theory (DFT) method. Additional information about binding in the [Re(p-NC6H4CH3)Cl2(hpb)(PPh3)] and [Re(p-NC6H4CH3)(hpb)2(PPh3)]+ has been obtained by NBO analysis. The electronic spectra of [Re(p-NC6H4CH3)Cl2(hpb)(PPh3)] and [Re(p-NC6H4CH3)(hpb)2(PPh3)]Cl were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ.
Novel p-tolylimido rhenium(V) complexes [Re(p-NC6H4CH3)X2(hpb)(PPh3)] and [Re(p-NC6H4CH3)(hpb)2(PPh3)]X·(X = Cl, Br) have been obtained in the reactions of [Re(p-NC6H4CH3)X3(PPh3)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-NC6H4CH3)Cl2(hpb)(PPh3)] and the cation [Re(p-NC6H4CH3)(hpb)2(PPh3)]+ have been calculated with the density functional theory (DFT) method. Additional information about binding in the [Re(p-NC6H4CH3)Cl2(hpb)(PPh3)] and [Re(p-NC6H4CH3)(hpb)2(PPh3)]+ has been obtained by NBO analysis. The electronic spectra of [Re(p-NC6H4CH3)Cl2(hpb)(PPh3)] and [Re(p-NC6H4CH3)(hpb)2(PPh3)]Cl were investigated at the TDDFT level employing B3LYP functional in combination with LANL2DZ.Figure optionsDownload as PowerPoint slideResearch highlights
► Novel imido Re(V) complexes bearing an imidazole-based ligand were synthesized and characterized.
► The spectroscopic features of the imido compounds were investigated by DFT and TD-DFT.
► The nature of the rhenium -imido ligand interaction was studied by NBO analysis.
Journal: Polyhedron - Volume 30, Issue 1, 12 January 2011, Pages 142–153