Premium
Improvement of Antioxidative Activity of Apigenin by B 12 N 12 Nanocluster: Antioxidative Mechanism Analysis
Author(s) -
Khalili Atefeh,
Baei Mohammad T.,
Hossein Hosseini Ghaboos Seyed
Publication year - 2020
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201904170
Subject(s) - proton affinity , chemistry , adsorption , enthalpy , electron transfer , bond dissociation energy , density functional theory , dissociation (chemistry) , electron affinity (data page) , hydrogen bond , solvent , benzene , ionization energy , molecule , computational chemistry , organic chemistry , ionization , thermodynamics , protonation , ion , physics
Adsorption and antiradical activity of apigenin on the surface of B 12 N 12 nanocluster has been investigated by using density functional theory (DFT) within B3PW91‐D and M06‐2X−D methods. Adsorption values and analysis of topologies showed that the molecule has chemisorbed to the nanocluster surface and induces significant changes in electronic properties of the fullerene. Antioxidative activities of the APG and APG/B 12 N 12 complex have been investigated using the M06‐2X−D level of theory based on the hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET‐PT) and sequential proton loss electron transfer (SPLET). For this purpose, the bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) values were calculated in gas, benzene, ethanol, and water phases to better understand the antioxidative properties of the investigated compounds. The results showed that in the gas and the solvent phases, the BDE and IP values of APG are slightly smaller than those of APG/B 12 N 12 complex. Also, in gas and the phases, the PA values of APG/B 12 N 12 complex are much smaller than those of APG especially in the gas and benzene phases. This work confirms the adsorption of APG on B 12 N 12 nanocluster would enhance the antiradical activity of the APG.