A theoretical study of UV-Vis spectrum and antioxidant activity of chryso-obtusin

作者：Geng, Song; Sang, Xiaoli; Liu, Xiaoqiang; Ren, Yi; Xue, Ying^*

来源：Journal of Theoretical and Computational Chemistry, 2018, 17(2): 1850015.

DOI：10.1142/S0219633618500153

• Hydrogen atom transfer (HAT)
• single-electron transfer-proton transfer (SET-PT)
• sequential proton loss electron transfer (SPLET)
• antioxidant activities
• chryso-obtusin

The conformation, electron structure, and antioxidant mechanism of chryso-obtusin, extracted from Leguminosae of traditional Chinese herb, have been studied in CH3OH by the density functional theory B3LYP/PCM/6-311+G(2df, p)//B3LYP/PCM/6-31G(d; p) method. Three mechanisms of antioxidant actions are examined, which contain hydrogen atom transfer (HAT), single-electron transfer-proton transfer (SET-PT), and sequential proton loss transfer (SPLET), by using the computed corresponding indicators (BDE, IP, and PDE). Still, the spin density is employed to measure the delocalization of the antioxidant and its radical form. The finding suggests that hydrogen bond interaction is the main cause for the antioxidant activity of this antioxidant.

• 出版日期2018-3
• 单位四川大学