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

Hadjer Far, Tahar Benaissa, Abdelhak Mohamed Touadjine, Asma Mostefai, Sofiane Daoudi and Ali Rahmouni
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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
Ali Rahmouni: Modeling and Calculation Methods Laboratory, MoulayTahar University of Saida, Saïda, Algeria

International Journal of Chemoinformatics and Chemical Engineering (IJCCE), 2019, vol. 8, issue 1, 47-55

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.

Date: 2019
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