Tetradentate (1E,2E,1'E,2'E)-3,3'-bis[(4-bromophenyl)-3,3'-(4-methy-1,2-phenylene diimine)] acetaldehyde dioxime which possess N 4 donor sets derived from the condensation of isonitroso-p-bromoacetophenone and 3,4-diaminotoluene are synthesized and characterized. The characterization of tetradentate Schiff base ligand has been deduced from LC-MS, FTIR, 13 C and 1 H NMR spectra and elemental analysis. Furthermore, the molecular geometry, infrared and NMR spectra of the title molecule in the ground state have been calculated by using the quantum chemical computational methods such as density functional theory (DFT) and ab initio Hartree-Fock (HF) methods with the 6-31G(d) and 6-311G(d) basis sets. The computed bond lengths and bond angles by using the both methods show the good agreement with each other. Moreover, the vibrational frequencies have been calculated and the scaled values have been compared with the experimental FTIR spectroscopic data. Assignments of the vibrational modes are made on the basis of potential energy distribution (PED) calculated from by using VEDA program. The correlations between the observed and calculated frequencies are in good agreement with each other as well as the correlation of the NMR data.
This article describes the synthesis of isonitrosomethyl-p-tolyl ketone [HL] as the starting compound and then we prepared the new oxime ligand from the reactions of the amine materials with 1,2-diaminobenzene [H2L 1 ]. (1E, 2E, 1'E, 2'E)-3,3'-bis [(4-tolyl ketone)-(1,2 phenylene diimine)]. Acetaldehyde dioxime ligand was used to synthesize the metal complexes. The complexes were elucidated by FT-IR, elemental analysis, magnetic moment measurements, molar conductivity, mass spectra, and TGA studies. The free ligand was also described with its 13 C and 1 H-NMR spectra. For complexes using spectroscopic and stoichiometric data of the complexes showed that metal:ligand ratio of mononuclear copper(II) complex was found to be 1:1 while this ratio was 2:1 in homoand heterodinuclear copper(II) complex and 3:2 in the trinuclear copper(II) complex. All these data show us that the proposed structure is consistent with the obtained data.
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