Experimental and theoretical investigation of nonlinear optical properties in novel anthracene-based chalcone compounds

In response to the growing demand for high-performance photonic devices, ongoing research has focused on developing innovative techniques and advanced materials with unique molecular structures designed to enhance optical properties. In this study, six novel anthracene-based chalcones were synthesized through Claisen Schmidt condensation, recrystalized via slow evaporation technique, and characterized as organic nonlinear optical (NLO) materials. Structural geometries were performed using single crystal X-ray diffraction (XRD). The linear and nonlinear optical properties were investigated using UV-Vis absorption and Z-scan technique, respectively. Besides the experimental analysis, computational studies were conducted includes frontier molecular orbitals (FMO) and natural bond orbital (NBO) to explore electronic transition, electronic density distribution, and hyperconjugation interactions. The UV-Vis absorption shows the impact of electron donating groups (EDGs) and electron withdrawing group (EWGs) on bandgaps of the synthesized compounds in the range of (3.03-3.15 eV) and (2.98-3.18 eV) for experimental and computationally studies, respectively. Additionally, the NLO study reveals strong third-order susceptibilities (chi(3)) in the order of 10-5 esu.