Solvent effects on the electronic and optical properties of Ni(II), Zn(II), and Fe(II) complexes of a Schiff base derived from 5-bromo-2-hydroxybenzaldehyde

Abstract

In this article, the electronic, optical, and charge transfer properties of a Schiff base ligand prepared using 5-bromo-2-hydroxybenzaldehyde and ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3- c]pyridine-3-carboxylate (C19H19BrN2O4S) and its Fe(II) (C19H30BrN2O10SClFe), Ni(II) (C19H28BrN2O9SClNi), and Zn(II) (C19H28BrN2O9SClZn) complexes are described based on different solvents environments and supported by theoretical calculations. Theoretical calculations are carried out using density functional theory (DFT/UB3LYP/LANL2DZ). The optical densities, optical band gaps, and refractive indices of the ligand and its Fe(II), Ni(II), and Zn(II) complexes in different solvent environments are obtained. The reorganization energies are calculated to determine the charge transfer rate of the studied compounds using both experimental and theoretical data. These experimental and theoretical results show that the ligand and its metal complexes can be used for optoelectronic applications and charge transfer materials in organic light-emitting diode applications.

Theoretical Investigation of the Nonlinear Optical and Charge Transport Properties of N-(4-Methoxybenzylidene) Isonicotinohydrazone and Some of Its Derivatives: A DFT and TD-DFT Study

“…Te internal reorganization energy refers to the energy change of the system caused by the structural relaxation after the gain or loss of electrons, while the external reorganization energy describes the change in electronic polarization of the surrounding compounds [38,39]. Te external reorganization energy contribution is usually neglected owing to the fact that their energies are much smaller than those of their internal counterparts [39,40]. Reorganization energy is the parameter that afects the charge transport rate (K) of materials.…”