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Experimental and Theoretical Studies on the Structural and Vibrational Spectra of Schiff Base and Their Complex
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Author(s): 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)
Copyright: 2019
Volume: 8
Issue: 1
Pages: 9
Source title:
International Journal of Chemoinformatics and Chemical Engineering (IJCCE)
Editor(s)-in-Chief: Rama Rao Karri (Universiti Teknologi Brunei, Brunei Darussalam)
DOI: 10.4018/IJCCE.2019010104
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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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