Synthesis, Characterization, Density Functional Theory Analyses And Nonlinear Optical Properties Of New Chalcone Derivatives

A series of new anthracenyl chalcone compounds were successfully synthesized using Claisen Schmidt condensation method. These anthracenyl chalcone derivatives structures have been determined and refined using X-ray single crystal diffraction data and optimized at the ground state using density funct...

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Main Author:	Zainuri, Dian Alwani
Format:	Thesis
Language:	English
Published:	2020
Subjects:	QC1 Physics (General)
Online Access:	http://eprints.usm.my/51764/1/DIAN%20ALWANI%20BINTI%20ZAINURI%20-%20TESIS%20cut.pdf
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spelling	my-usm-ep.517642022-03-01T05:26:57Z Synthesis, Characterization, Density Functional Theory Analyses And Nonlinear Optical Properties Of New Chalcone Derivatives 2020-05 Zainuri, Dian Alwani QC1 Physics (General) A series of new anthracenyl chalcone compounds were successfully synthesized using Claisen Schmidt condensation method. These anthracenyl chalcone derivatives structures have been determined and refined using X-ray single crystal diffraction data and optimized at the ground state using density functional theory (DFT) method. The compounds were then characterized by using FTIR, NMR and UV-Vis methods. The presence of functional group and the number of carbon and proton in the molecular structure are confirmed by FTIR and NMR spectroscopy, respectively. The UV-Vis spectrum shows all chalcones have higher maximum wavelength (386-422 nm) and good transparency window for optical application. The experimental spectroscopic data were compared with the theoretical DFT spectra, where the values show good agreement. The existences of intermolecular hydrogen bonds in all compounds play important roles in their packing pattern and NLO properties. All the compounds show a good HOMO-LUMO energy gap values which indicate potential for optoelectronic applications. The molecular electrostatic potential (MEP) identifies the positive, negative and neutral electrostatic potential regions of the molecules. The difference substituents to the anthracenyl chalcone affect the dipole moments and NLO response of the compounds. The nonlinear absorption coefficient (β) and nonlinear refractive index (n2) have been evaluated from the open aperture and closed aperture Z-scan. Based on the measured nonlinear susceptibility χ3, all structures offers great potential in applications such as optical switching and optical limiting applications. 2020-05 Thesis http://eprints.usm.my/51764/ http://eprints.usm.my/51764/1/DIAN%20ALWANI%20BINTI%20ZAINURI%20-%20TESIS%20cut.pdf application/pdf en public phd doctoral Universiti Sains Malaysia Pusat Pengajian Sains Fizik
institution	Universiti Sains Malaysia
collection	USM Institutional Repository
language	English
topic	QC1 Physics (General)
spellingShingle	QC1 Physics (General) Zainuri, Dian Alwani Synthesis, Characterization, Density Functional Theory Analyses And Nonlinear Optical Properties Of New Chalcone Derivatives
description	A series of new anthracenyl chalcone compounds were successfully synthesized using Claisen Schmidt condensation method. These anthracenyl chalcone derivatives structures have been determined and refined using X-ray single crystal diffraction data and optimized at the ground state using density functional theory (DFT) method. The compounds were then characterized by using FTIR, NMR and UV-Vis methods. The presence of functional group and the number of carbon and proton in the molecular structure are confirmed by FTIR and NMR spectroscopy, respectively. The UV-Vis spectrum shows all chalcones have higher maximum wavelength (386-422 nm) and good transparency window for optical application. The experimental spectroscopic data were compared with the theoretical DFT spectra, where the values show good agreement. The existences of intermolecular hydrogen bonds in all compounds play important roles in their packing pattern and NLO properties. All the compounds show a good HOMO-LUMO energy gap values which indicate potential for optoelectronic applications. The molecular electrostatic potential (MEP) identifies the positive, negative and neutral electrostatic potential regions of the molecules. The difference substituents to the anthracenyl chalcone affect the dipole moments and NLO response of the compounds. The nonlinear absorption coefficient (β) and nonlinear refractive index (n2) have been evaluated from the open aperture and closed aperture Z-scan. Based on the measured nonlinear susceptibility χ3, all structures offers great potential in applications such as optical switching and optical limiting applications.
format	Thesis
qualification_name	Doctor of Philosophy (PhD.)
qualification_level	Doctorate
author	Zainuri, Dian Alwani
author_facet	Zainuri, Dian Alwani
author_sort	Zainuri, Dian Alwani
title	Synthesis, Characterization, Density Functional Theory Analyses And Nonlinear Optical Properties Of New Chalcone Derivatives
title_short	Synthesis, Characterization, Density Functional Theory Analyses And Nonlinear Optical Properties Of New Chalcone Derivatives
title_full	Synthesis, Characterization, Density Functional Theory Analyses And Nonlinear Optical Properties Of New Chalcone Derivatives
title_fullStr	Synthesis, Characterization, Density Functional Theory Analyses And Nonlinear Optical Properties Of New Chalcone Derivatives
title_full_unstemmed	Synthesis, Characterization, Density Functional Theory Analyses And Nonlinear Optical Properties Of New Chalcone Derivatives
title_sort	synthesis, characterization, density functional theory analyses and nonlinear optical properties of new chalcone derivatives
granting_institution	Universiti Sains Malaysia
granting_department	Pusat Pengajian Sains Fizik
publishDate	2020
url	http://eprints.usm.my/51764/1/DIAN%20ALWANI%20BINTI%20ZAINURI%20-%20TESIS%20cut.pdf
_version_	1747822098060935168

Synthesis, Characterization, Density Functional Theory Analyses And Nonlinear Optical Properties Of New Chalcone Derivatives

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