### 端接配体原子的电负性对磁耦合作用的影响

1. 北京大学化学与分子工程学院.北京(100871);山东大学理论化学研究所,济南 (250100)
• 发布日期:2002-10-15

### Effect of Electronegativity of Atoms in Terminal Ligands on Magnetic Coupling Interactions

Hu Haiquan;Chen Zhida;Liu ChengBu

1. State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University.Beijing(100871);Institute of Theoretical Chemistry, Shandong University,Jinan(250100)
• Published:2002-10-15

The influence of electronegativity of atoms in terminal ligands on magnetic coupling interactions has been analyzed with perturbation theory. It is shown that the interaction among the magnetic centers is reducecd with an increase in electronegativity of atoms in terminal ligands. By density functional theory and the broken symmetry approach the calculations have been performed on some binuclear Cu(II) molecules. The calcuated results supported the above conclusion.