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- W2052802876 endingPage "3108" @default.
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- W2052802876 abstract "The dihydride−dichloro complex OsH2Cl2(PiPr3)2 (1) reacts with cyclohexanone oxime in toluene under reflux to give after 12 h (2), which can be also obtained by reaction of the oximate compound, (3) with HCl. Complex OsHCl2{NC(CH3)2}(PiPr3)2 (4) has been similarly prepared by treatment of compound OsH2Cl{κ-N,κ-O[ONC(CH3)2]}(PiPr3)2 (5) with HCl. When the reaction of 1 and cyclohexanone oxime, in toluene under reflux, was quenched after 1 h, a mixture of 1, 2, 3, and the trichloroazavinylidene (6) was obtained. The structures in the solid state of 2 and 6 have been determined by X-ray diffraction studies. In both cases, the geometry around the metal center can be described as a distorted octahedron with the phosphorus atoms of the phosphines occupying trans positions and the CN group and the carbon atoms bonded to this group lying in a plane that is parallel to the Cl−Os−Cl plane. CCSD(T)//B3LYP calculations on the model complexes OsXCl2(NCH2)(PH3)2 [X = H (2t), X = Cl (6t)] state that the above-mentioned conformation is 15.3 (2t) or 12.1 (6t) kcal mol-1 more stable than that with the azavinylidene ligand parallel to the P−Os−P plane. In solution the azavinylidene ligands of 2 and 4 rotate around the Os−N−C axis. The activation parameters of the process are ΔH⧧ = 14.4 ± 0.8 kcal mol-1 and ΔS⧧ = −1.1 ± 1.3 cal mol-1 K-1 for 2 and ΔH⧧ = 13.1 ± 0.8 kcal mol-1 and ΔS⧧ = 0.0 ± 2.8 cal mol-1 K-1 for 4." @default.
- W2052802876 created "2016-06-24" @default.
- W2052802876 creator A5020056765 @default.
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- W2052802876 date "2000-07-06" @default.
- W2052802876 modified "2023-09-30" @default.
- W2052802876 title "Synthesis, Characterization, and Theoretical Study of Stable Hydride−Azavinylidene Osmium(IV) Complexes" @default.
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