Role of electron-withdrawing groups on nonlinear optical response of conjugated anthracenyl fused rings chalcone: Experimental and DFT study

Abstract

Conjugated organic molecules may represent the most intriguing topic of study in the Nonlinear Optical field. Herein, two novel chalcones crystals based on anthracene named 3a and 3b are synthesized and recrystallized. The main aim of this study is to investigate the impact electron-withdrawing group substituents on the Nonlinear optical properties of the chalcone derivatives. Characterization studies, X-ray structure and UV–vis analyses were used to conform the optical properties. High precision density functional theory computations were used to examine the geometrical structures, electronic structure, excited state characteristics, global reactivity descriptors, Molecular Electrostatic Potential, and hyperpolarizabilities. The findings show, both compounds stabilize with strong electron-withdrawing group and long conjugation length which directly can be observed as a low energy band gap and high value of third-order susceptibility (χ(3)≈10−7 esu). The study also shows that the presence of the anthracene as electron-donating group at the end terminal of the chalcone could enhance the nonlinearity response and performance.