白杨素锰配合物消除超氧基阴离子自由基的理论
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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 ChrysinMn~(2+)-O_2˙-,2 Chrysin-Mn~(3+)-O_2˙-,Chrysin,2 Chrysin-Mn~(2+)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 O_2˙- than that of 2 Chrysin-Mn~(2+).
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 ChrysinMn~(2+)-O_2˙-,2 Chrysin-Mn~(3+)-O_2˙-,Chrysin,2 Chrysin-Mn~(2+)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 O_2˙- than that of 2 Chrysin-Mn~(2+).
引文
[1]王秋亚,王烨娟,高锦红.白杨素衍生物的合成及生理活性研究进展[J].化学研究,2011,1:96-103.
[2]史娟,杨海涛.白杨素及其磺化配合物的研究进展[J].陕西理工学院学报(自然科学版),2010,3:67-72.
[3]姚俊丽.白杨素与过渡金属离子配合物的荧光性质及分析应用研究[D].兰州:西北师范大学,2009,47-53.
[4]王慧.黄酮类化合物生物活性的研究进展[J].食品与药品,2010,9:347-350.
[5]钱俊臻,王伯初,谭君,刘玮琦.黄酮类化合物的金属配合物及其药理作用[J].中国药理学通报,2012,8:1058-1062.
[6]吕庆章,李小娟,牛静,王珂芳.黄酮类化合物抗氧化活性理论研究[J].河南师范大学学报(自然科学版),2009,3:80-84.
[7]谭大金,贺云,邱李,等.白杨素-6-磺酸钠及其Zn(Ⅱ)、Ca(Ⅱ)配位化合物与NDA作用的研究[J].化学研究与应用,2007,19(5):502-506.
[8]何玉凤,陈静,闫桂芳,等.角蛋白组氨酸金属结合体的制备及其对SOD酶的模拟[J].化学研究与应用,2017,29(6):780-785.
[9]FRISCH M J,TRUCKS G W,SCHLEGEL H B,et al.Gaussian09,Revision A.01,Gaussian,Wallingford,Con,USA,2009.
[10]LEE C,YANG W,PARR R G.Development of the Colle-Salvetti correlation-energy Formula into a Functional of the Electron Density[J].Phys Rev B,1988,37:785-789.
[11]LEOPOLDINI M,RUSSO N,CHIODO S,TOSCANO M.Iron Chelation by the Powerful Antioxidant Flavonoid Quercetin[J].J Agric Food Chem,2006,54,6343-6351.
[12]PETERSSON G.A,AL-LAHAM M A.A Complete Basis Set Model Chemistry.II.Open-shell Systems and the Total Energies of the First-row Atoms[J].J Chem Phys,1991,94:6081-6090.
[13]HAY P J.Ab Initio Effective Core Potentials for Molecular Calculations.Potentials for the Transition Metal Atoms Sc to Hg[J].J Chem Phys,1985,82(1):284-298.
[2]史娟,杨海涛.白杨素及其磺化配合物的研究进展[J].陕西理工学院学报(自然科学版),2010,3:67-72.
[3]姚俊丽.白杨素与过渡金属离子配合物的荧光性质及分析应用研究[D].兰州:西北师范大学,2009,47-53.
[4]王慧.黄酮类化合物生物活性的研究进展[J].食品与药品,2010,9:347-350.
[5]钱俊臻,王伯初,谭君,刘玮琦.黄酮类化合物的金属配合物及其药理作用[J].中国药理学通报,2012,8:1058-1062.
[6]吕庆章,李小娟,牛静,王珂芳.黄酮类化合物抗氧化活性理论研究[J].河南师范大学学报(自然科学版),2009,3:80-84.
[7]谭大金,贺云,邱李,等.白杨素-6-磺酸钠及其Zn(Ⅱ)、Ca(Ⅱ)配位化合物与NDA作用的研究[J].化学研究与应用,2007,19(5):502-506.
[8]何玉凤,陈静,闫桂芳,等.角蛋白组氨酸金属结合体的制备及其对SOD酶的模拟[J].化学研究与应用,2017,29(6):780-785.
[9]FRISCH M J,TRUCKS G W,SCHLEGEL H B,et al.Gaussian09,Revision A.01,Gaussian,Wallingford,Con,USA,2009.
[10]LEE C,YANG W,PARR R G.Development of the Colle-Salvetti correlation-energy Formula into a Functional of the Electron Density[J].Phys Rev B,1988,37:785-789.
[11]LEOPOLDINI M,RUSSO N,CHIODO S,TOSCANO M.Iron Chelation by the Powerful Antioxidant Flavonoid Quercetin[J].J Agric Food Chem,2006,54,6343-6351.
[12]PETERSSON G.A,AL-LAHAM M A.A Complete Basis Set Model Chemistry.II.Open-shell Systems and the Total Energies of the First-row Atoms[J].J Chem Phys,1991,94:6081-6090.
[13]HAY P J.Ab Initio Effective Core Potentials for Molecular Calculations.Potentials for the Transition Metal Atoms Sc to Hg[J].J Chem Phys,1985,82(1):284-298.