Catechin Mediated Green Synthesis of Au Nanoparticles: Experimental and Theoretical Approaches to the Determination Homo-Lumo Energy Gap and Reactivity Indexes for the (+)-Epicatechin (2S, 3S)

Catechin Mediated Green Synthesis of Au Nanoparticles: Experimental and Theoretical Approaches to the Determination Homo-Lumo Energy Gap and Reactivity Indexes for the (+)-Epicatechin (2S, 3S) Publisher

Ebrahimian J¹ ; Khayatkashani M² ; Soltani N³ ; Yousif QA⁴ ; Salavatiniasari M⁵

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1. Alumni Association of Sharif University of Technology, Tehran, 11365-11155, Iran
2. School of Traditional Medicine, Tehran University of Medical Sciences, Tehran, Iran
3. Department of Chemistry, Payame Noor University, P.O. Box 19395-3697, Tehran, Iran
4. Department of Chemistry, College of Education, University of Al-Qadisiyah, Al Diwaniyah, Iraq
5. Institute of Nano Science and Nano Technology, University of Kashan, Kashan, P. O. Box. 87317-51167, Iran

Source: Arabian Journal of Chemistry Published:2022

Abstract

This work suggests a green method for synthesizing Au nanoparticles (AuNPs) using the aqueous extract of Salix aegyptiaca extract. The mechanism of green synthesized AuNPs was examined by molecular electrostatic potential (MEP) calculations. AuNPs were characterized with different techniques such as Ultraviolet–visible spectroscopy (UV–vis), Fourier-transform infrared spectroscopy (FT-IR) spectroscopy, X-ray diffraction (XRD), and Transmission electron microscopy (TEM). Electrochemical investigation of modified glassy carbon electrode using AuNPs (AuNPs/GCE) shows that the electronic transmission rate between the modified electrode and [Fe (CN)6]3−/4− increased. Process of oxidation, energy gap, and chemical reactivity indexes of the (+)-epicatechin (2S,3S) were investigated using electrochemical techniques (cyclic voltammetry (CV) and differential pulse voltammetry (DPV) as well as UV–Visible spectroscopy and compared with quantum mechanical calculations. DPV and CV were used to obtain HOMO energies of the (+)-epicatechin (2S,3S), an optical energy gap was obtained from the UV–Vis spectroscopy. Frontier molecular orbitals analysis (FMO) and reactivity indexes such as chemical hardness (ŋ), electrophilicity (ώ), electronic chemical potential (μ), electron acceptor power (ώ+), electron donor power (ώ−) were determined with functional theory (DFT) calculations. In summary, the HOMO energy obtained from the experimental analyses (EHOMO (from DPV) = -5.24 eV, and EHOMO (from CV) = -5.28 eV) has a relative agreement with the HOMO energy calculated by B3LYP/6–31 g (d, p) including the solvent effect (water) (EHOMO (from B3LYP) = -5.75 eV). Also, UV–Vis spectroscopy gives the bandgap energy equal to 4.31 eV, while the 4.13 eV is calculated by TD-DFT-b3lyp/6–31 + g(d). © 2022 The Author(s)

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Style	Citing Format
MLA	Ebrahimian J, et al.. "Catechin Mediated Green Synthesis of Au Nanoparticles: Experimental and Theoretical Approaches to the Determination Homo-Lumo Energy Gap and Reactivity Indexes for the (+)-Epicatechin (2S, 3S)." Arabian Journal of Chemistry, vol. 15, no. 5, 2022, pp. -.
APA	Ebrahimian J, Khayatkashani M, Soltani N, Yousif QA, Salavatiniasari M (2022). Catechin Mediated Green Synthesis of Au Nanoparticles: Experimental and Theoretical Approaches to the Determination Homo-Lumo Energy Gap and Reactivity Indexes for the (+)-Epicatechin (2S, 3S). Arabian Journal of Chemistry, 15(5), -.
Chicago	Ebrahimian J, Khayatkashani M, Soltani N, Yousif QA, Salavatiniasari M. "Catechin Mediated Green Synthesis of Au Nanoparticles: Experimental and Theoretical Approaches to the Determination Homo-Lumo Energy Gap and Reactivity Indexes for the (+)-Epicatechin (2S, 3S)." Arabian Journal of Chemistry 15, no. 5 (2022): -.
Harvard	Ebrahimian J et al. (2022) 'Catechin Mediated Green Synthesis of Au Nanoparticles: Experimental and Theoretical Approaches to the Determination Homo-Lumo Energy Gap and Reactivity Indexes for the (+)-Epicatechin (2S, 3S)', Arabian Journal of Chemistry, 15(5), pp. -.
Vancouver	Ebrahimian J, Khayatkashani M, Soltani N, Yousif QA, Salavatiniasari M. Catechin Mediated Green Synthesis of Au Nanoparticles: Experimental and Theoretical Approaches to the Determination Homo-Lumo Energy Gap and Reactivity Indexes for the (+)-Epicatechin (2S, 3S). Arabian Journal of Chemistry. 2022;15(5):-.
BibTex	@article{ author = {Ebrahimian J and Khayatkashani M and Soltani N and Yousif QA and Salavatiniasari M}, title = {Catechin Mediated Green Synthesis of Au Nanoparticles: Experimental and Theoretical Approaches to the Determination Homo-Lumo Energy Gap and Reactivity Indexes for the (+)-Epicatechin (2S, 3S)}, journal = {Arabian Journal of Chemistry}, volume = {15}, number = {5}, pages = {-}, year = {2022} }
RIS	TY - JOUR AU - Ebrahimian J AU - Khayatkashani M AU - Soltani N AU - Yousif QA AU - Salavatiniasari M TI - Catechin Mediated Green Synthesis of Au Nanoparticles: Experimental and Theoretical Approaches to the Determination Homo-Lumo Energy Gap and Reactivity Indexes for the (+)-Epicatechin (2S, 3S) JO - Arabian Journal of Chemistry VL - 15 IS - 5 SP - EP - PY - 2022 ER -

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