白杨素锰配合物消除超氧基阴离子自由基的理论  

Theoretical investigation of the superoxide anion elimination by Chrysin-Mn complex

作　　者：罗冬梅[1,2] 肖文敏 靳瑞发[1,2] LUO Dongmei 1,2 ,XIAO Wenmin 1,2 ,JIN Ruifa 1,2(1.School of Chemistry and Chemical Engineering;2.Inner Mongolia Key Laboratory of Photoelectric Functional Materials,Chifeng University,Chifeng 024000,Chin)

机构地区：[1]赤峰学院化学化工学院,赤峰024000 [2]内蒙古自治区光电功能材料重点实验室,赤峰024000

出　　处：《南昌大学学报（理科版）》2018年第1期44-50,共7页Journal of Nanchang University(Natural Science)

基　　金：国家自然科学基金资助项目(21563002)

摘　　要：采用量子化学中的DFT法,在uB3LYP水平上,添加溶剂化效应用高斯09程序包优化了O_2˙-,白杨素(Chrysin),及2Chrysin-Mn^(2+),2Chrysin-Mn^(3+)与超氧基自由基阴离子相互作用后的2Chrysin-Mn^(2+)-O_2˙-,2Chrysin-Mn3+-O_2˙-的几何构型,并在同样的计算水平上计算和分析了频率和NBO电荷,得到相应的优化后的几何优化参数,电荷变化,能量,电子密度等。得出白杨素锰配合物与超氧基自由基阴离子有较强的相互作用;配合物几何构型趋于保持原有的平面结构,但自由基构型的发生了变化,配合物对自由基阴离子有很好的消除作用;而从能量上看2Chrysin-Mn^(3+)分子比2Chrysin-Mn^(2+)分子有更好的消除作用。The DFT method in quantum chemistry was utilized to investigate the elimination of superoxide anion by Chrysin-Mn complex on uB3 LYP level with solvent effect involved.The geometries of 2 ChrysinMn2＋-O2˙-,2 Chrysin-Mn^（3＋）-O2˙-,Chrysin,2 Chrysin-Mn2＋and 2 Chrysin-Mn^（3＋）have been optimized by the Gaussian 09 package.Also the frequency and NBO charge were calculated and analyzed at the same calculation level,and the corresponding geometrical optimization parameters,charge distribution,interaction energy,frontier orbital diagrams and so on were obtained.It turned out that the interaction between the Chrysin-Mn complex and the superoxide anion are strong.After the combination the geometric configuration of complex tended to maintain the original plane structure,but the configuration of the free radical changed obviously.Therefore the complex has a good elimination effect on the free radicals,but from the energy point of view 2 Chrysin-Mn^（3＋）have a better elimination effect on O2˙- than that of 2 Chrysin-Mn2＋.

关 键 词：白杨素 超氧基阴离子自由基 锰离子 量子化学 

分 类 号：O641[理学—物理化学]