Salim Al–Nohey, Dahab and Abdullah, Hassan Hadi and Hadi Al–Douh, Mohammed and Bin Selim, Elham Abdalrahem (2021) Electronic Structure of Two New Bis-Schiff Base Ligands using DFT Method. Asian Journal of Applied Chemistry Research, 10 (2). pp. 10-15. ISSN 2582-0273
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Abstract
Two bis-Schiff Bases 1 and 2 are ligands that can coordinate with manganese metal to form stable complexes and have biological activity. Thermodynamic parameters, HOMO-LUMO energy levels and FTIR spectra of two ligands have been computed using B3LYP/6-311++G(d,p) functional of the DFT calculations. Both ligands are favored thermodynamically, and the ligand 1 has been shown to be more stable than ligand 2. The Polarizability values of two ligands have been investigated. The results refer that ligand 2 interacts earlier than ligand 1 to the metal ion. The FTIR spectra of two ligands have been evaluated. All results show the good agreement between the theoretical and experimental data.
Item Type: | Article |
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Subjects: | e-Archives > Chemical Science |
Depositing User: | Managing Editor |
Date Deposited: | 26 Oct 2022 04:22 |
Last Modified: | 17 May 2024 10:25 |
URI: | http://ebooks.abclibraries.com/id/eprint/14 |