期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 201, 期 -, 页码 288-299出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2018.05.004
关键词
gamma-Alumina; DPPH; Antioxidant; Radical scavenger; Adsorption; DFT
类别
资金
- research committee of Damghan University
The radical scavenging performance and antioxidant activity of gamma-alumina nanoparticles towards 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical were investigated by spectroscopic and computational methods. The radical scavenging ability of gamma-alumina nanoparticles in the media with different polarity (i.e. i-propanol and n-hexane) was evaluated by measuring the DPPH absorbance in UV-Vis absorption spectra. The structure and morphology of gamma-alumina nanoparticles before and after adsorption of DPPH were studied using XRD, FT-IR and UV-Vis spectroscopic techniques. The adsorption of DPPH free radical on the clean and hydrated gamma-alumina (1 1 0) surface was examined by dispersion corrected density functional theory (DFT-D) and natural bond orbital (NBO) calculations. Also, time-dependent density functional theory (TD-DFT) was used to predict the absorption spectra. The adsorption was occurred through the interaction of radical nitrogen N center dot and NO2 groups of DPPH with the acidic and basic sites of gamma-alumina surface. The high potential for the adsorption of DPPH radical on gamma-alumina nanoparticles was investigated. Interaction of DPPH with Bronsted and Lewis acidic sites of gamma-alumina was more favored than Bronsted basic sites. The following order for the adsorption of DPPH over the different active sites of gamma-alumina was predicted: Bronsted base < Lewis acid < Bransted acid. These results are of great significance for the environmental application of gamma-alumina nanoparticles in order to remove free radicals. (C) 2018 Elsevier B.V. All rights reserved.
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