Some quantum chemical study on the structural properties of three unsymmetrical Schiff base ligands

Abstract

In this studythree Schiff base ligands derived of 2-hydroxybenzaldehyde: H2L1, H2L2 and H2L3 have been subjected to theoretical studies by using density functional theory (DFT) calculations. The electronic properties such as highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy, HOMO-LUMO gap energy, RHF energy, some of important bond lengths and angles, dipole moment and molecular densities have been investigated. Also the calculated IR spectra of these ligands are in good consistency with the experimental results. DOI: http://dx.doi.org/10.4314/bcse.v28i2.10

Keywords

• Schiff base
• 2-Hydroxybenzaldehydeand
• 2-Aminoethanthiol
• HOMO
• LUMO
• Band gap