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Computational studies on nonlinear optical properties of metal complexes containing azobenzene

Ruthenium complexes containing different azobenzene derivatives with different substituents provide different nonlinear optical (NLO) properties. A computational study through the Hartree-Fock (HF) method based on a 3-21G level and the density functional theory (DFT) methods based on LANL2DZ/6-31G l...

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Main Authors: Pang, Siew Woon, Sapari, Suhaila, Matmin, Juan, Abdul Razak, Fazira Ilyana
Format: Article
Published: Malaysian Society of Analytical Sciences 2020
Subjects:
Q Science (General)
Online Access:http://eprints.utm.my/id/eprint/90096/
https://mjas.analis.com.my/mjas/v24_n5/pdf/Pang_24_5_9.pdf
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spelling my.utm.900962021-03-31T06:38:10Z http://eprints.utm.my/id/eprint/90096/ Computational studies on nonlinear optical properties of metal complexes containing azobenzene Pang, Siew Woon Sapari, Suhaila Matmin, Juan Abdul Razak, Fazira Ilyana Q Science (General) Ruthenium complexes containing different azobenzene derivatives with different substituents provide different nonlinear optical (NLO) properties. A computational study through the Hartree-Fock (HF) method based on a 3-21G level and the density functional theory (DFT) methods based on LANL2DZ/6-31G level were used in the investigation to reduce cost and time of the experimental investigation. It was discovered that DFT-based calculations were more accurate than the HF method based on the result of bond length and bond angle obtained after the geometry optimization of three ruthenium-azobenzene complexes; complex A, complex B, and complex C. The investigation through the DFT method revealed that the three complexes possess a high NLO property based on the value of total frequency-dependent first hyperpolarizability, βtot obtained at the wavelength of 1064 nm contributed by the electron delocalization effect, due to the presence of a strong electron donating and withdrawing group in the azobenzene derivatives. It was revealed that Complex C possessed the highest NLO property with a βtot value of 12414.87 x10-30 esu followed by complex A (11828.63x10-30 esu) and Complex B (3372.10 x10-30 esu). The influence of the different structures of azobenzene containing metal to enhance the strength of nonlinear optical properties through NLO calculation has been successfully performed by the DFT method. The high NLO property of complex C was contributed by the-O(C=O)R group, which is a moderate electron-donating group (EDG) and an amine group, which is a strong EDG especially when its hydrogen group is replaced by the alkyl group. Malaysian Society of Analytical Sciences 2020-10 Article PeerReviewed Pang, Siew Woon and Sapari, Suhaila and Matmin, Juan and Abdul Razak, Fazira Ilyana (2020) Computational studies on nonlinear optical properties of metal complexes containing azobenzene. Malaysian Journal of Analytical Sciences, 24 (5). pp. 719-726. ISSN 1394-2506 https://mjas.analis.com.my/mjas/v24_n5/pdf/Pang_24_5_9.pdf
institution Universiti Teknologi Malaysia
building UTM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Malaysia
content_source UTM Institutional Repository
url_provider http://eprints.utm.my/
topic Q Science (General)
spellingShingle Q Science (General)
Pang, Siew Woon
Sapari, Suhaila
Matmin, Juan
Abdul Razak, Fazira Ilyana
Computational studies on nonlinear optical properties of metal complexes containing azobenzene
description Ruthenium complexes containing different azobenzene derivatives with different substituents provide different nonlinear optical (NLO) properties. A computational study through the Hartree-Fock (HF) method based on a 3-21G level and the density functional theory (DFT) methods based on LANL2DZ/6-31G level were used in the investigation to reduce cost and time of the experimental investigation. It was discovered that DFT-based calculations were more accurate than the HF method based on the result of bond length and bond angle obtained after the geometry optimization of three ruthenium-azobenzene complexes; complex A, complex B, and complex C. The investigation through the DFT method revealed that the three complexes possess a high NLO property based on the value of total frequency-dependent first hyperpolarizability, βtot obtained at the wavelength of 1064 nm contributed by the electron delocalization effect, due to the presence of a strong electron donating and withdrawing group in the azobenzene derivatives. It was revealed that Complex C possessed the highest NLO property with a βtot value of 12414.87 x10-30 esu followed by complex A (11828.63x10-30 esu) and Complex B (3372.10 x10-30 esu). The influence of the different structures of azobenzene containing metal to enhance the strength of nonlinear optical properties through NLO calculation has been successfully performed by the DFT method. The high NLO property of complex C was contributed by the-O(C=O)R group, which is a moderate electron-donating group (EDG) and an amine group, which is a strong EDG especially when its hydrogen group is replaced by the alkyl group.
format Article
author Pang, Siew Woon
Sapari, Suhaila
Matmin, Juan
Abdul Razak, Fazira Ilyana
author_facet Pang, Siew Woon
Sapari, Suhaila
Matmin, Juan
Abdul Razak, Fazira Ilyana
author_sort Pang, Siew Woon
title Computational studies on nonlinear optical properties of metal complexes containing azobenzene
title_short Computational studies on nonlinear optical properties of metal complexes containing azobenzene
title_full Computational studies on nonlinear optical properties of metal complexes containing azobenzene
title_fullStr Computational studies on nonlinear optical properties of metal complexes containing azobenzene
title_full_unstemmed Computational studies on nonlinear optical properties of metal complexes containing azobenzene
title_sort computational studies on nonlinear optical properties of metal complexes containing azobenzene
publisher Malaysian Society of Analytical Sciences
publishDate 2020
url http://eprints.utm.my/id/eprint/90096/
https://mjas.analis.com.my/mjas/v24_n5/pdf/Pang_24_5_9.pdf
_version_ 1696976260802019328
score 13.211869

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