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 |
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| Authors: | B. Machura M. Wolff J. Kusz R. Kruszynski |
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| Affiliation: | aDepartment of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna St., 40-006 Katowice, Poland;bInstitute of Physics, University of Silesia, 4th Uniwersytecka St., 40-006 Katowice, Poland;cDepartment of X-ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Lodz University of Technology, 116 Żeromski St., 90-924 Łódź, Poland |
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| 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. |
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| Keywords: | Rhenium oxocomplexes 2-(2-Hydroxyphenyl)-1H-benzimidazole X-ray and electronic structure DFT calculations NBO analysis |
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