Theoretical Studies on the EPR g Factors of [Cu(CH3NHCH2CH2NH2)2(BF4)2]
Theoretical Studies on the EPR g Factors of [Cu(CH3NHCH2CH2NH2)2(BF4)2]
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DOI：
10.1007/s10812-016-0249-6
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发表时间：
2016-03
影响因子：
0.7
通讯作者：
Y. Cheng;S. Wu;C. Ding;G. L. Li;M. Kuang
中科院分区：
文献类型：
--
作者：
Y. Cheng;S. Wu;C. Ding;G. L. Li;M. Kuang
The electron paramagnetic resonance (EPR) g factors for Cu in [Cu (CHNHCHCHNH)(BF)] are calculated using the high-order perturbation formulas of g factors for a 3d ion in rhombically elongated octahedra. The calculated g factors show good agreement with the experimental data. The ligand orbital and spin-orbit coupling contributions are taken into account from the cluster approach in consideration of significant covalency due to the short and strongly covalent Cu-N bonds. The EPR behaviors and structural properties of [Cu (CHNHCHCHNH)(BF)] are analyzed on the basis of the present perturbation calculations.
