Structural and Optical Properties of Some 5, 8-Diaminoquinoxaline Schiff Bases: Quantum Chemical Calculations

摘要

The molecular structure and optical properties of Schiff bases derived from condensation 4-substituated benzaldehyde (1) and 5, 8-diaminoquinoxaline were researched. These Schiff bases were survived using DFT/B3LYP method and 6-311++G (d, p) basis sets. This is the first report on the linear, non-linear optical properties and HOMO-LUMO molecular orbitals analysis of these compounds. Also, some quantum chemical parameters derived from frontier molecular orbitals were studied.