DFT investigation of 5,8-diaminoquinoxaline-based alkyl bis-Schiff bases: geometry, spectroscopic analysis, MEP, frontier orbitals, and nonlinear optical characteristics

Puntos clave

• Nonlinear optical characteristics indicate significant potential for these compounds in optical applications.
• Spectroscopic analysis reveals distinct geometrical properties associated with alkyl bis-Schiff bases.
• Frontier orbitals were characterized through DFT investigation, providing insights into electronic structure.
• Findings support further exploration of these compounds in photonic technologies and materials science.