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Theoretical study on magneto-structural correlation of trinuclear copper (II) complex with the hydroxo birdge and bidentate syn-syn carboxylate group

机译：三核铜（II）配合物与羟基桥和二齿同-Syn羧酸盐基团的磁结构相关性的理论研究

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摘要

The theoretical study on magneto-structural 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 Jvalue (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 counter-complementarity of the hydroxo and formato bridges. Molecular orbital analysis validates the conclusion.
机译：在密度泛函理论（DFT-BS）的框架下，采用破坏对称的方法，对由羟基和二齿甲酸酯基桥接的线性三核铜（II）配合物的磁结构相关性进行了理论研究。模型复合物的磁耦合常数为70.97 cm〜（-1），与实验测量的Jvalue（77 cm〜（-1））相当。计算结果表明，磁耦合作用首先随着端铜原子周围的配位环境从畸变的四棱锥到三角双锥而略微增加，然后减小。在变化的过程中，J值的符号从正变为负。磁耦合相互作用对端子Cu的配位环境敏感。计算结果还表明，铁磁耦合是由羟基桥和甲酸酯桥的互补作用引起的。分子轨道分析证实了这一结论。

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