中文摘要：

在建筑群由 hydroxo 组和有二齿的 formato 组衔接了的线性 trinuclearCu (II ) 的磁电机结构的关联上的理论学习与密度的框架用破对称途径被执行了功能的理论(DFT-BS ) 。为模型建筑群的磁性的联合常数是 70.97 cm~( 与试验性地测量的 Jvalue 可比较的 -1),(77 cm~(-1)) 。计算结果证明磁性的联合相互作用稍微第一从一座弄歪的方形的金字塔在终端 Cuatoms 附近与协作环境的变化增加到一座三角的双性人金字塔，并且随后减少。在变化期间， J 价值的符号变从对积极否定。磁性的联合相互作用对终端 Cu 的协作环境敏感。计算结果也表明铁磁性的联合产生从 hydroxo andformato 桥相反补充。分子的轨道的分析验证结论。

英文摘要：

The theoretical study on magnetostructural correlation in linear trinuclear Cu （Ⅱ） complex bridged by hydroxo group and bidentate formato group has been performed using the broken symmetry approach with the framework of density functional theory （DFT-BS）. The magnetic coupling constant for the model complex is 70.97 cm^-1, comparable with the experimentally measured J value （77 cm^-1）. The calculated results show that the magnetic coupling interaction firstly slightly increases with the changes of the coordination environment around the terminal Cu atoms from a distorted square pyramid to a trigonal bi-pyramid, and decreases subsequently. In the course of changes, the sign of J value shifts from positive to negative. The magnetic coupling interaction is sensitive to coordination environment of the terminal Cu. The calculated results also reveal that the ferromagnetic coupling arises from the countercomplementarity of the hydroxo and formato bridges. Molecular orbital analysis validates the conclusion.