Synthesis, photophysical and computational approaches on nonlinear optical (NLO) properties of naphthalen-1-yl ethynylated-chalcone derivative

• Main Authors: Mohammed, Mas, Khairul, Wan M., Rahamathullah, Rafizah, Abdul Razak, Fazira Ilyana
• Format: Article
• Published: Penerbit UKM 2022
• Subjects: QD Chemistry
• Online Access: http://eprints.utm.my/id/eprint/98780/; https://mjas.analis.com.my/mjas/v26_n4/pdf/Mas_26_4_1.pdf
• Institution: Universiti Teknologi Malaysia

A new dual mixed moieties of acetylide (C≡C) and chalcone (-CO-CH=CH) system namely 3-(naphthalen-1-yl)-1-(4- (phenylethynyl)phenyl)-2-propen-1-one (3NPP) was successfully designed and synthesized via Claisen Schmidt condensation reaction. Spectroscopic characterization and thermal analysis were conducted via Infrared Spectroscopy (FTIR), 1H and 13C Nuclear Magnetic Resonance (NMR) and Thermogravimetric (TGA) analysis. Density functional theory (DFT) assessment with basis set of B3LYP/6-31G (d,p) was computed to investigate the energy level of HOMO and LUMO, charge transfer within the molecule by global chemical reactivity descriptors (GCRD), molecular electrostatic potentials (MEP) and hyperpolarizability analyses.