Reactivity of [ReOX3(PPh3)2] and [ReOX3(AsPh3)2] towards 2-(2-hydroxyphenyl)-1H-benzimidazole: Synthesis, X-ray studies, spectroscopic characterization and DFT calculations for [ReOX2(hpb)(EPh3)] and [ReO(OMe)(hpb)2]·MeCN

• DOI: 10.1016/j.poly.2009.06.090
• Publication Date: 2009-07-18T05:18:07Z
• Authors: B. Machura; M. Wolff; J. Kusz; R. Kruszynski
• Keywords: Benzimidazole; Reactivity; Molar ratio

Abstract The paper presents a combined experimental and computational study of mono- and disubstituted Re(V) oxocomplexes obtained in the reactions of [ReOX3(EPh3)2] (X = Cl, Br; E = P, As) with 2-(2-hydroxyphenyl)-1H-benzimidazole (Hhpb). From the reactions of [ReOX3(PPh3)2] with Hhpb in molar ratio 1:1 cis and trans stereoisomers of [ReOX2(hpb)(PPh3)] were isolated, whereas the [ReOX3(AsPh3)2] oxocompounds react with Hhpb to give only cis-halide isomers. The [ReOX2(hpb)(EPh3)] and [ReO(OMe)(hpb)2]·MeCN complexes have been characterized spectroscopically and structurally (by single-crystal X-ray diffraction). The DFT and TDDFT calculations have been carried out for the trans-[ReOBr2(hpb)(PPh3)], cis-[ReOBr2(hpb)(AsPh3)] and [ReO(OMe)(hpb)2], and their UV–Vis spectra have been discussed on this basis.