Electrochemical synthesis, structural, spectral studies and DFT calculations of heteroleptic metal-chelates bearing N, N, S tridentate tosylamino functionalized pyrazole containing Schiff base and 1, 10-phenathroline. (1st January 2019)

• Record Type: Journal Article
• Authors: Vlasenko, V.G.; Garnovskii, D.A.; Aleksandrov, G.G.; Makarova, N.I.; Levchenkov, S.I.; Trigub, A.L.; Zubavichus, Ya.V.; Uraev, A.I.; Koshchienko, Yu.V.; Burlov, A.S.
• Is Part Of: Polyhedron. Volume 157(2019)
• Page Start: 6
• Page End: 17
• Publication Date: 2019-01-01
• Subjects: Electrosynthesis -- Tridentate Schiff base -- 1, 10-Phenanthroline -- Optical properties -- DFT calculations; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2018.09.065
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: Cu(II), Co(II), Ni(II), Zn(II), and Cd(II) heteroleptic complexes bearing pyrazole containing tridentate N, N, S Schiff base and 1, 10-phenanthroline. Electrochemical synthesis, spectral, structural, magnetic properties, TD-DFT studies. The theoretical assignment of the electronic transitions in the experimental UV–Vis spectra of mixed-ligand compounds. Abstract: The electrochemical oxidation of a zero-valent metals (copper, cobalt, nickel, zinc, and cadmium) (1 –5 ) in an acetonitrile-methanol solution containing the equimolar amounts of 1, 10-phenanthroline (phen) and the N, N, S-tridentate basic form of the Schiff base N-[2-[[3-methyl-1-phenyl-5-thioxo-pyrazole-4-ylidenemethyl]amino]phenyl]-4-methylbenzenesulfonamide (H2 L) resulted in the formation of the mixed ligand complexes with a common formula [M(L)phen]. All compounds were characterized with C, H, N elemental analysis, FT-IR, 1 H NMR, X-ray absorption spectroscopy and magnetic measurements. The structures of the complexes [Cu(L)phen] (1 ) and [Zn(L)phen] (4 ) were determined by X-ray single-crystal diffraction. In both complexes the metal centers are surrounded with imine and amide nitrogens, sulfur of thiol group of H2 L and two nitrogens of phen used as co-ligand. The assignment and the nature of the bands in experimental UV–Vis spectra of adducts were analyzed using time-dependent (TD) DFT calculations.