两种槲皮素-Zn配合物的抗氧化活性及其结构的量子化学研究  

Study on Antioxidative Activities and Quantum Chemistry Calculation of Two Quercetin-zinc Complexes

作　　者：蒋柳云[1] 刘玉明[1] 

机构地区：[1]四川大学化学学院,成都610064

出　　处：《有机化学》2005年第6期684-689,共6页Chinese Journal of Organic Chemistry

摘　　要：按照不同比例合成了两种槲皮素-Zn配合物,采用邻苯三酚自氧化法测定了其抗氧化活性,然后对其结构在HF/LanL2DZ基组水平上进行了量子化学计算,讨论了它们的几何构型、电荷分布、原子轨道对前沿分子轨道贡献、分子轨道能量及振动频率.实验和理论分析都表明,两种槲皮素-Zn配合物都具有较高的结构稳定性和不同程度的催化超氧阴离子的抗氧化活性.Two quercetin-zinc complexes were synthesized according to different ratio reactants, and their biological activities were measured by means of pyrogallol autoxidation. The result shows that they have different level antioxidative activities. Quantum chemistry calculations were performed. by using Gaussian 98 program at HF/LanL2DZ basis set. The geometry structures, charges, atomic orbital contribution to frontier molecular orbitals, molecular orbital energies and vibrational frequency were discussed. It indicates that they have good stabilities and relatively high different level antioxidative activities, which is consistent with the experimental result.

关 键 词：抗氧化活性 量子化学研究 配合物 槲皮素 邻苯三酚自氧化法 量子化学计算 分子轨道能量 超氧阴离子 结构稳定性 几何构型 电荷分布 原子轨道 振动频率 基组 

分 类 号：O641.4[理学—物理化学] TS202.3[理学—化学]