Mohammed, Mas and Khairul, Wan M. and Rahamathullah, Rafizah and Abdul Razak, Fazira Ilyana (2022) Synthesis, photophysical and computational approaches on nonlinear optical (NLO) properties of naphthalen-1-yl ethynylated-chalcone derivative. Malaysian Journal of Analytical Sciences, 26 (4). pp. 684-697. ISSN 1394-2506
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Official URL: https://mjas.analis.com.my/mjas/v26_n4/pdf/Mas_26_...
Abstract
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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | thynyl, chalcone, density functional theory |
| Subjects: | Q Science > QD Chemistry |
| Divisions: | Science |
| ID Code: | 98780 |
| Deposited By: | Narimah Nawil |
| Deposited On: | 02 Feb 2023 08:43 |
| Last Modified: | 02 Feb 2023 08:43 |
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