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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Effect of the Lattice Field on the Electronic Structure and Dynamics of Copper-Hexahydrate in Tutton Salts
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Effect of the Lattice Field on the Electronic Structure and Dynamics of Copper-Hexahydrate in Tutton Salts

机译：格子域对丁顿盐铜 - 六水合物电子结构及动态的影响

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摘要

Previous structural and electron paramagnetic resonance (EPR) results are combined with new theoretical chemistry calculations on a series of copper-containing Tutton salts to investigate the influence of the host crystal electric field on the copper unpaired wave function and dynamics. Density functional theory (DFT) computations were performed on clusters centered on the host structure metal-hexahydrate complex to provide a model of atomic charges, which in turn were used to determine the electric fields and potentials at points along coordinate bonds of the complex. A significantly higher electric potential at the metal-water bonds is found for those Tutton salt systems having a greater copper EPR temperature dependency. Such a dependency has long been interpreted to arise from the averaging of tensor coupling parameters of the copper-hexahydrate complex due to a dynamic Jahn-Teller effect. However, the correlation found here reinforces a recent view that the coupling of the copper complex to the surrounding crystal lattice is the major determinant of these dynamics. The lattice potentials lack any significant temperature dependency and thus do not appear to be responsible for changes in the EPR patterns. A trend also appears between unbalanced spin in the compressed dorbital lobe of the unpaired wave function and the magnitude of the potential. Hence, the lattice field is an important factor in defining both the electronic and dynamic characteristics of the copper-hexahydrate complex in these systems.
机译：将先前的结构和电子顺磁共振（EPR）结果与一系列含铜Tutton盐的新理论化学计算相结合，研究了主晶体电场对铜非配对波函数和动力学的影响。密度泛函理论（DFT）对以主体结构金属六水合物络合物为中心的团簇进行了计算，以提供原子电荷模型，进而用于确定络合物坐标键上各点的电场和电势。对于那些具有更大铜EPR温度依赖性的Tutton盐体系，发现金属-水键处的电势显著更高。这种依赖性长期以来被解释为是由于动态Jahn-Teller效应导致的六水铜络合物张量耦合参数的平均值。然而，这里发现的相关性加强了最近的一种观点，即铜络合物与周围晶格的耦合是这些动力学的主要决定因素。晶格电位没有任何明显的温度依赖性，因此似乎不应对EPR模式的变化负责。在未配对波函数的压缩多比特瓣中的不平衡自旋和势的大小之间也出现了一种趋势。因此，晶格场是确定这些体系中六水合铜络合物的电子和动力学特性的一个重要因素。

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