Electronic Structure of Two New Bis-Schiff Base Ligands using DFT Method
Elham Abdalrahem Bin Selim
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
Mohammed Hadi Al–Douh
*
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
Hassan Hadi Abdullah
Department of Chemistry, College of Education, Salahaddin University–Erbil, Erbil, Iraq.
Dahab Salim Al–Nohey
Chemistry Department, Faculty of Science, Hadhramout University, Mukalla, Hadhramout, Yemen.
*Author to whom correspondence should be addressed.
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.
Keywords: Electronic structure, DFT, bis-Schiff bases, complexes, HOMO, LUMO, spectroscopy.