DFT Study on the Antioxidant Activity of a Modeled p-Terphenyl Derivative

• 作者: PAN Xu-Lin WANG Chuan-Ming
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 抗氧化活性 DFT 联苯衍生物 DPPH自由基 分子内氢键 建模 结构特征 几何结构
• 年，卷（期）: 2012,（6）
• 页码范围: 894-902
• 页数: 9页
• 分类号: O625.13|TS202.3
• 语种: 英文

摘要

Relationships between the structure characteristics of natural p-terphenyl com- pounds isolated from three edible mushrooms （Thelephora ganbajun, Thelephora aeronautical, and Boletopsis grisea） indigenous to China and their mechanism of antioxidant activity were studied. Geometry structures of terphenyl molecule and four corresponding radicals, bond dissociation energy （BDE）, frontier orbitals （HOMO and LUMO） and single electron density were calculated using DFT methods （B3LYP/6-311G＊＊）. The computational results which are consistent with the experimental data well show that terphenyl molecule scavenges DPPH radical by hydrogen abstract mechanism and the high antioxidant activity depends on the substitution position of hydroxyls. Two active 7-, 8-hydroxyls facilitate the hydrogen abstraction due to the intramolecular hydrogen bond and the resonance effect makes 4-hydroxyl radical more stable.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	WANG Chuan-Ming		1	0	0.0	0.0
2	PAN Xu-Lin		1	0	0.0	0.0