期刊文献+
任意字段
题名或关键词
题名
关键词
文摘
作者
第一作者
机构
刊名
分类号
参考文献
作者简介
基金资助
栏目信息

水杨醛缩二胺类锰配合物溶剂效应的密度泛函理论研究

Density functional theory study on the solvent effect of salicylidene diamine manganese complexes
下载PDF
导出
摘要 用密度泛函理论(DFT),在B3LYP/Lan l2DZ水平下,研究了两种水杨醛缩二胺类锰配合物分子几何构型和电子结构,依据Onsager自洽反应场(SCRF)模型考察了它们在不同溶剂中的溶剂效应。结果表明:溶剂效应对该体系的各电子组态能量顺序没有影响,考虑溶剂环境后对原子电荷的计算几乎无影响,随着溶剂极性的增强,体系的前线轨道能级差值△E增大,但其差异不大。 The electronic and geometric structures of two kinds of salicylidene diamine manganese complexes have been systemically studied, using the density functional theory（DFT） method at B3LYP/ Lanl2DZ level. Sovlent effects have been investigated, based on Onsager self-consistent reaction field （SCRF） model in different solvents. The calculation results show that solvent effects have no influence on the order of electronic configuration energy of the system, and the calculation to atomic charge has hardly any influence when considering the condition of solvent. With strengthening polarity of the solvent, the system molecule frontier orbital energy level △E enhances, but the diffence is not very obvious.
作者 庞百鸣 谭永新 胡宗超
机构地区 贵州大学化学系
出处 《贵州师范大学学报（自然科学版）》 CAS 2008年第3期91-95,共5页 Journal of Guizhou Normal University：Natural Sciences
基金 贵州省科学技术基金资助课题(983082)
关键词 水杨醛缩二胺 锰配合物 溶剂效应 电子结构 salicylidene diamine manganese complexes solvent effects electronic structure
分类号 O614.7 [理学—无机化学]
  • 相关文献

参考文献15

  • 1Mccord J M. Superoxide dismutase , An enzymic function for Erythocuprein [ J ]. J. Biol Chem. 1969,224 (22) : 6049-6052.
  • 2Fridovich I. Superoxide Radical and superoxide dismutases [J]. Annu Rev Biochem 1995,64:97-112.
  • 3Jian Li, Cindy L, Fisher, Robert Konecny , Donald Bashford, Louis Noodleman . Density funcional and eelctrostatic calculations of manganese superoxide dismutase active site complexes in protein environmems [ J ] . Inorg Chem, 1999,38 : 929-939.
  • 4Tainer J A, Getzoof E D, Beem K M , Richardson J S. Richardson D C Determination and analysis of 2 A structure of copper, zinc superoxide -dismutase [ J ]. J. Mol Biol, 1982 : 181-217.
  • 5Parker M W, Blake C C F. Crystal-structure of manganese superoxide-dismutase from Bacillus -stearothermophilis at 2.4 A resolution [J] . J. Mol. Biol,1988,199 (4) : 649-661.
  • 6Youn, H. D,Kim, E. J. Roe, J. H. Hah, Y. C,Kang, S. O. A novel nickel-containlng superoxide dismutase from Streptomyces spp [ J ] . Biochem, 1996 : 318, 889- 896.
  • 7Luigi Casella, Michele Gulllotti. Syntyesis, stereochemistry, and oxygenation of cobalt( Ⅱ )- pyridoxal model compleses A new family of chiral dioxygen Carriers [ J ]. Inorg Chem,1986,25(9) :1293.
  • 8刘波,潘志权.锰酶及其模拟物研究进展[J].武汉化工学院学报,2004,26(4):5-13. 被引量：3
  • 9A. Panja. Nshaikh, Mall. Pvijtisek, P. Banerjee. Structural characterization of a new manganese (Ⅲ)-salen complex [H2salen = N, N'-bis ( salicylidene ) ethane-1, 2-diamine ] and study of its electron transfer kinetics with hydroquinone and catechol [ J ]. Polyhedron, 2003,22 ( 9 ) : 1191- 1198.
  • 10Fukuda T, Sakamoto F, Sato M, et al. Photopromoted oxidative cyclization of an o-phenylene-bridged Schiff base via a manganese(Ⅲ) complex, leading to a fluorescent compound ,2-(2-hydroxyphenyl) benzimidazole [ J ]. J. Chem. commun, 1998, (9) 1391-1392.

二级参考文献60

  • 1Sigel, A.; Sigel, H. Eds., Metal Ions in Biological Systems Vol. 32, Marcel Dekker Inc., New York 1996.
  • 2Sponer, J.; Burda, J. V.; Mejzlik, P.; Leszczynski, J.; Hobza, P. J. Biomol. Struct. Dyn. 1997, 14, 613-629.
  • 3Buruda, J. V.; Sponer, J.; Hobza, P. J. Phsy. Chem. 1996, 100, 7250-7255.
  • 4Buruda, J. V.; Sponer, J.; Leszczynski, J.; Hobza, P. J. Phys. Chem. B 1997, 101, 9670-9677.
  • 5Caloni, P.; Andreoni, W. J. Phsy. Chem. 1996, 100, 17797-17800.
  • 6Stewart, G. M.; Tiekink, E. R. T.; Buntine, M. A. J. Phsy. Chem. A 1997, 101, 3368-3370.
  • 7Potaman, V. N.; Soyfer, V. N. J. Biomol. Struct. Dyn. 1994, 11, 1035-1040.
  • 8Hobza, P.; Sponer, J. Chem. Rev. 1999, 99, 3247-3276.
  • 9(a)Ji, L. N.; Hang, J. W.; Mo, T. H. Bioinorganic Chemistry an Introduction, Zhongshan University Press, Guangzhou 2001, p28. (in Chinese) (b) Ji, L. N.; Nicolas, A. C.; Helmut, S. J. Chem. Soc., Dalton Trans. 1991, 1367-1375.
  • 10Glusker, J. P. Adv. Protein Chem. 1991, 42, 1-75.

共引文献4

贵州师范大学学报（自然科学版）
2008年 第3期

相关作者

内容加载中请稍等...

相关机构

内容加载中请稍等...

相关主题

内容加载中请稍等...

浏览历史

内容加载中请稍等...
;
使用帮助 返回顶部