Electronic Structure of Two New Bis-Schiff Base Ligands using DFT Method
Elham Abdalrahem Bin Selim, Mohammed Hadi Al–Douh, Hassan Hadi Abdullah, Dahab Salim Al–Nohey
Asian Journal of Applied Chemistry Research · pp. 10–15 · Published 13 Dec 2021
10.9734/ajacr/2021/v10i230231Abstract
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.
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