Computational Approaches in Predicting Nonlinear Optical Properties of Azobenzene Derivatives: “A Synergistic DFT - QSPR Perspective"

The contribution of theoretical analysis and predictions in the development of nonlinear optics has significantly increased, successfully guiding experimental work to achieve favorable outcomes. Recent developments in nonlinear optics are discussed here through theoretical calculations involving density functional theory (DFT) and quantitative structure-property relationship (QSPR) perspectives. This study focuses on calculating the nonlinear optical (NLO) properties of azobenzene systems using computational strategies via DFT and QSPR methods. Although quantitative work on azobenzene is extensively reported, research relating this compound to NLO properties is limited, providing the main motivation for this study. Routes to calculate NLO properties are laid out and extensively discussed herein