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- W1987888907 abstract "The paper presents a combined experimental and computational study of novel oxorhenium(V) complexes of benzothiazole (bt) and 2-(2-aminophenyl)benzothiazole (apbt). The complexes [Re2O3Cl4(bt)4]·H2O (1·H2O), [ReO(OEt)Cl2(bt)(PPh3)]·Me2CO (2·Me2CO), [ReO(OPri)Cl2(bt)(PPh3)] (3), [ReOCl2(apbt)(OPPh3)] (4) and [ReOCl2(apbt)(OAsPh3)]·0.5CHCl3 (5·0.5CHCl3) have been characterized structurally (by single-crystal X-ray diffraction) and spectroscopically (by IR, NMR, UV–Vis). For compounds 1, 2 and 4, DFT and TD-DFT calculations have been performed to obtain their IR and UV–Vis absorption spectra, and satisfactory theoretical–experimental agreement was achieved. Additional information about binding between the rhenium atom and oxo ligand in the complexes 1, 2 and 4 has been obtained by NBO analysis." @default.
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- W1987888907 date "2012-06-01" @default.
- W1987888907 modified "2023-09-27" @default.
- W1987888907 title "Syntheses, structures, spectroscopic properties and DFT calculations of Re(V)-benzothiazole and 2-(2-aminophenyl)benzothiazole complexes" @default.
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- W1987888907 doi "https://doi.org/10.1016/j.poly.2012.03.035" @default.
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