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首页> 外文期刊>Magnetic Resonance in Chemistry: MRC >Theoretical studies of the copper gyromagnetic factors for three novel Cu2+ coordination polymers with bi-triazole ligand
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Theoretical studies of the copper gyromagnetic factors for three novel Cu2+ coordination polymers with bi-triazole ligand

机译：三种新型Cu2 +配位与双三唑配体铜旋磁因子的理论研究

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摘要

The copper electron paramagnetic resonance gyromagnetic factors are theoretically studied for three novel Cu2+ coordination polymers [Cu(XL)(NO3)(2)](n) (1), {[Cu(XL)(4,4-bpy)(NO3)(2)]center dot CH3CN}(n) (1a) and {[Cu(XL)(3)](NO3)(2)center dot 3.5H(2)O}(n) (2) with bi-triazole ligand (XL)=N,N-bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxdiimide bi(1,2,4-triazole) from the high-order perturbation calculations of the g factors for a rhombically elongated octahedral 3d(9) group. The order (11a<2) of g(z) can be illustrated by the dominant second-order perturbation term roughly proportional to the square of the covalency factor N. g(x) (and g(y)) relies on the combination of the contributions from N, cubic field parameter D-q, and axial elongation of the copper sites and exhibits the sequence (12<1a). As regards the axiality (g(x)approximate to g(y)) of g factors, this is because the perpendicular rhombic contribution from the deviations of the bond lengths and bond angles for the planar ligands with respect to an ideal octahedron and that from the discrepancies between the crystal fields of the planar ligands O2- and N3- largely cancel each other. The present theoretical studies on the copper electron paramagnetic resonance g factors would be helpful to understand the structures and properties of some promising coordination polymers containing copper with the novel bi-triazole ligand XL.
机译：理论上研究了三种新型Cu2 +配位聚合物[Cu（XL）（2）（2）]（N）（1），{[Cu（XL）（4,4-BPY）（NO3）（NO3）的理论研究）（2）]中心点CH 3 CN}（N）（1A）和{[Cu（XL）（3）]（NO 3）（2）中心点3.5H（2）O}（n）（2）（2）与BI-三唑配体（XL）= N，N-双环[2.2.2] OCT-7-ENE-2,3,5,6-四羧基二酰亚胺BI（1,2,4-三唑）来自高阶扰动计算的G晶粒细长八面体3D（9）组的因素。 G（Z）的顺序（11a <2）可以通过大致与共价源极值否的平方成比例的显性二阶扰动术语来说明（并且g（y））依赖于来自N，立方体参数DQ和铜部位的轴向伸长的贡献并表现出序列（12 <1A）。关于G因子的轴突（G（x）近似到G（y）），因为这是由于粘合长度和平面配体相对于理想八面体的粘合角的偏差横向贡献平面配体O2-和N3的水晶场之间的差异很大程度上互相抵消。本发明的铜电子顺磁共振G因子的理论研究将有助于了解含有新型双三唑配体XL的一些有前途配位聚合物的结构和性能。

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