Electron Exclude Energy of fⁿ Configuration and Quantitative Structure- Property Relationship of Lanthanide Metal Ions

Yang Xinghua,  Zhang Nansheng,  Pan Zhongxiao^#
(Department of Chemistry and Chemical Engineering, Huaihua College,  Huaihua, Hunan  418008)
(^#Department of Chemistry, University of Science and Technology of China,  Hefei  230026)

Abstract  Electron exclude energy of fⁿ Configuration(H_r), were used to be token of “tetrad effect”of lanthanide metal ions Ln³⁺. and a set of parameters such as H_r, ionic radii r, and periodic factors, defined in this work, were used to build the linear regression model about stability constants lgK of EDTA and NTA and HTTA complex, hydrolysis constants pK₁, hydroxides’ pK_m and hydration energy DH. The quantitative Structure-property relationship were put on the lanthanide metal ions. The obtained results is satisfying.
Key words  Lanthanide metal ions,  fⁿ Configuration,  Electron exclude energy,  Quantitative structure-property relationship(QSPR),  Linear regression

fⁿ组态电子排斥能与镧系离子定量结构/性质的相关性研究

杨兴华  张南生  潘忠孝^#
(湖南省怀化学院化学化工系  怀化  418008  ^#中国科学技术大学化学系  合肥 230026)

摘要  用fⁿ组态电子排斥能(H_r)表征镧系“钆断效应”和“四分组效应”，并以H_r及离子半径r、f电子排布周期因子q(自定义)作为参数，构建了关于Ln³⁺的EDTA络合常数lgK、水解常数pK₁、氢氧化物溶解度pK_m以及水化能△H等的线性回归模型，进行定量结构/性质关联，取得了令人满意的结果。
关键词  镧系金属离子  fⁿ组态  电子排斥能  定量结构/性质关联(QSPR)  线性回归

杨兴华  男，41岁，副教授，主要从事计算机化学研究。E-mail:hhyangxh@163.com
国家自然科学基金(29775001)及湖南省高校科研(01C035)资助项目
2002-11-21收稿，2003-05-24修回

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