The local structure and EPR parameter of compressed tetrahedral Cu II X 4 components in proteins, liquid precursors and nanomaterials
The local structure and EPR parameter of compressed tetrahedral Cu II X 4 components in proteins, liquid precursors and nanomaterials
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DOI：
10.1016/j.jmmm.2017.06.047
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发表时间：
2017-11
影响因子：
2.7
通讯作者：
M. Kuang;Hongkuan Yuan;Hong Chen;Li-Dan Wang;S. Duan
中科院分区：
文献类型：
--
作者：
M. Kuang;Hongkuan Yuan;Hong Chen;Li-Dan Wang;S. Duan
The local structures and EPR parameters of flatten CuIIX4(X = N, O, S, Se, Cl and Br) compositions in proteins, liquid precursors and nanocrystals are analyzed and computed based on the cluster approach and perturbation method. The g and A components of copper(II) under D2dsymmetry are well explained in terms of a global parameter β characterizing the local angular distortion away from the ideal Tdtetrahedron where β0≈ 109.4712°. The calculated isotropy and anisotropy of g factors (gavand Δg) are found suffering an increase with the enlargement of the obtained βcal, which is consistent with the increasing trends of both experimental Δgand gav. The variation trend of gavcan also be interpreted by the decreasing covalence of the studied system (or the increasing covalency factor ρ). On the other hand, the hyperfine structure constant A‖decreases with increasing βcal. The obtained cubic crystal field parameter Dqand the core polarization constant κ experience the dropping and growing tendencies, respectively, with the enlarging copper-ligand bond length R. The above correlations are appropriate for all the studied CuIIX4complexes and thus this work would be helpful to establish the complete physical scheme for uniform analysis on spectroscopic and magnetic behaviours of MX4(M = transition metal and X = halides and pseudohalides) compounds.
