Experimental and Theoretical Studies on the Structural and Vibrational Spectra of Schiff Base and Their Complex

Experimental and Theoretical Studies on the Structural and Vibrational Spectra of Schiff Base and Their Complex

Hadjer Far (Physical Chemistry Studies Laboratory, Moulay Tahar University of Saida, Saïda, Algeria), Tahar Benaissa (Physical Chemistry Studies Laboratory, Moulay Tahar University of Saida, Saïda, Algeria), Abdelhak Mohamed Touadjine (Modeling and Calculation Methods Laboratory, MoulayTahar University of Saida, Saïda, Algeria), Asma Mostefai (Modeling and Calculation Methods Laboratory, MoulayTahar University of Saida, Saïda, Algeria), Sofiane Daoudi (Physical Chemistry Studies Laboratory, Moulay Tahar University of Saida, Saïda, Algeria) and Ali Rahmouni (Modeling and Calculation Methods Laboratory, MoulayTahar University of Saida, Saïda, Algeria)
DOI: 10.4018/IJCCE.2019010104

Abstract

The synthesis of 5,5 '- (ethane-1,2-diylbis (azaneylylidene)) bis (3-undecyl-1,5-dihydro-4H-1,2,4-triazol-4-amine) and its Co (II) complex was carried out, and their structural spectroscopic properties were determined. The mode of bonding for the complexes was accomplished based on the elemental analysis, IR, UV-Vis, and NMR spectroscopy. Electronic structures and spectroscopic properties of the title compound were investigated from the calculative point of view. DFT/B3LYP optimization was performed based on the 6–31++G(d,p) basis set. In addition, the vibrational frequency analysis was performed with the optimized geometry at the same level of theory.
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Experimental

Materials and Reagents

All reactions were monitored by thin layer chromatography (TLC) using silica gel F254 supplied by MERCK, and a mixture of different polar and nonpolar solvents in varying proportions. Several spots were observed using iodine as a visualizing agent.

All melting points were determined in open capillary tubes on a BÜCHI 540 melting point apparatus.

The infrared spectra of reactants and products were recorded by potassium bromide discs on a Shimadzu FTIR-8300 Fourier Transform infrared spectrophotometer in the range extending from 4000 to 400 cm-1.

The spectra of 1H and 13C NMR were measured in Chloroform-d (CDCl3) on a Bruker AM 300 MHZ Spectrometer at the University of Oran (Algeria), relative to the internal standard tetramethylsilane (TMS). The chemical shift values were expressed in parts per million (δ, ppm). The Ultraviolet spectra of reactants and products were identified by the Optizen spectrophotometer.

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