Novel oxorhenium complexes with 2-(2′-hydroxyphenyl)-2-benzothiazolinato ligand: X-ray studies,spectroscopic characterization and DFT calculations |
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| Authors: | B Machura R Kruszynski J Kusz |
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| Institution: | 1. Department of Crystallography, Institute of Chemistry, University of Silesia, 9th Szkolna Street, 40-006 Katowice, Poland;2. Department of X-ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Lodz University of Technology, 116 ?eromski Street, 90-924 ?ód?, Poland;3. Institute of Physics, University of Silesia, 4th Uniwersytecka Street, 40-006 Katowice, Poland |
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| Abstract: | The ReOX2(hbt)(EPh3)] (X = Cl, Br; E = As, P) chelates have been prepared in the reactions of ReOX3(EPh3)2] complexes (X = Cl, Br; E = P, As) with 2-(2′-hydroxyphenyl)-2-benzothiazole (hbtH) in acetone. From the reactions of ReOX3(PPh3)2] with hbtH two kind of crystals ReOX2(hbt)(PPh3)] · MeCN and ReOX2(hbt)(PPh3)] with different arrangement of halide ions (cis and trans) were isolated, whereas the ReOX3(AsPh3)2] oxocompounds react with hbtH to give only cis-halide isomers. The complexes were structurally and spectroscopically characterised. The electronic structures of both ReOBr2(hbt)(PPh3)] isomers have been calculated with the density functional theory (DFT) method. The TDDFT/PCM calculations have been employed to produce a hundred of singlet excited-states starting from the ground-state geometry optimized in the gas phase of cis- and trans-halide isomers of ReOBr2(hbt)(PPh3)] and the UV–Vis spectra of these complexes have been discussed on this basis. |
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| Keywords: | Rhenium oxocomplexes 2-(2&prime -Hydroxyphenyl)-2-benzothiazole X-ray and electronic structure DFT calculations NBO analysis |
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