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题名: Quantum-chemical study of the structure and magnetic properties of mono- and binuclear Cu(II) complexes with 1,3-bis(3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl)propane
作者: Baryshnikova, A. T.1; Minaev, B. F.1; Baryshnikov, G. V.1; Sun, W-H.2
刊名: RUSSIAN JOURNAL OF INORGANIC CHEMISTRY
发表日期: 2016-05-01
卷: 61, 期:5, 页:588-593
收录类别: SCI
英文摘要: On the basis of X-ray crystallographic data on molecular copper complexes with 1,3-bis(3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl)propane, quantum-chemical optimization of their equilibrium structure has been performed by the density functional theory method with subsequent analysis of the electron density distribution by Bader's atoms in molecules method and g-factor anisotropy calculation. The topological parameters of electron density at the Cu-N bond critical points have been considered, and the bond energies have been estimated using the Espinosa equation. A phenomenon of variable coordination of nitrate ions with Cu(II) ions in the inner coordination sphere of the mononuclear copper complex with 1,3-bis(3-(pyrimidin-2-yl)-1H-1,2,4-triazol-5-yl)propane has been revealed. The contributions of different components to the gfactor anisotropy have been analyzed in the framework of the gauge-independent atomic orbital method. The largest contribution to the g-factor is made by the orbital (Zeeman) and spin-orbit components accounting for very high averaged g-factor values of 2.1413 and 2.5636 for the doublet state of the mononuclear complex and the triplet state of the binuclear complex, respectively.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/35790
Appears in Collections:工程塑料实验室_期刊论文

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作者单位: 1.Bogdan Khmelnitsky Cherkasy Natl Univ, Bulv Shevchenko 81, UA-18031 Cherkassy, Ukraine
2.Chinese Acad Sci, Inst Chem, 2 1st North St Zhongguancun, Beijing 100190, Peoples R China
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