Understanding the Jahn-Teller Effect in Octahedral Transition-Metal Complexes: A Molecular Orbital View of the Mn(β-diketonato)3 Complex

被引：67

作者：

Freitag, Roxanne ^{[1
]}

Conradie, Jeanet ^{[1
]}

机构：

[1] Univ Orange Free State, Dept Chem, ZA-9300 Bloemfontein, South Africa

来源：

JOURNAL OF CHEMICAL EDUCATION | 2013年 / 90卷 / 12期

基金：

新加坡国家研究基金会;

关键词：

Graduate Education/Research; Upper-Division Undergraduate; Physical Chemistry; Laboratory Instruction; Computer-Based Learning; Textbooks/Reference Books; Computational Chemistry; Molecular Properties/Structure; CORRELATION-ENERGY; DENSITY; SPECTRA; STATES;

D O I：

10.1021/ed400370p

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Density functional theory calculations are utilized to calculate and visualize the compression and elongation Jahn-Teller distortion in selected Mn(beta-diketonato)(3) complexes. Students often struggle to understand this effect, due to the lack of visualization of the repulsion effect between charges on the metal and the axial ligands. Here, a visualization of the molecular orbitals involved in the elongation and compression Jahn-Teller distortion provides a great understanding of the effect.

引用

页码：1692 / 1696

页数：5

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