An experimental and DFT investigations of fused ring anthracenyl chalcones with effective modification in acceptor moiety: Nonlinear optical and optical limiting response

• Published in: International journal of quantum chemistry 2023-09, Vol.123 (18), p.n/a
• Main Authors: Zainuri, Dian Alwani, Abdullah, Mundzir, Bakar, Mohamad Aizat Abu, Arshad, Suhana, Razak, Ibrahim Abdul
• Format: Article
• Language: English
• Subjects: Anthracene; Chemistry; Conjugation; Constraining; hyperpolarizabilities; nonlinear optical; Nonlinear optics; optical limiting; Physical chemistry; Quantum physics; Z‐scan
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27178

The significance of the anthracene moiety on nonlinear optical (NLO) characteristics is thoroughly examined. The presence of strong electron donor and acceptor groups, large and prolonged conjugation transfer axis, amplifies the push–pull action and increases NLO responses. The values of χ3 obtained for AC derivatives are considerably larger (10−3 esu), indicating that they accurately reflect NLO reactions. According to the optical limiting (OL) investigation, AC has a strong limiting behavior with action beginning at 1.6 KW/cm2. The relationship between transmittance and intensity has demonstrated their potential use in OL applications. Nonlinear optical studies show that all conjugated anthracene chalcones are potential materials for OL devices. The significance of this study is to evaluate the role of strong electron donating and electron acceptor groups, large and extended conjugation transfer axis in AC. We expect that these criteria will enhances the push pull effect and increase the NLO responses. Theoretical DFT analysis, chemical reactivity descriptors were computed using the HOMO and LUMO energies to explain the amount of transfer charge inside the molecule. Natural bond orbital (NBO) and natural population analysis (NPA) calculations reveal the delocalization and hyperconjugative interaction, intermolecular charge transfer and stabilization energy of molecules.