Citation: Luo Shuchang, Fan Guangding, Zheng Pengfei, Sun Xiaoyuan, Liu Hong, Liu Xiangyu. Family of Oxygen Bridged Dinuclear Gd^ⅢNi^Ⅱ Complexes: Theoretical Magneto-Structural Studies[J]. Chemistry, ;2018, 81(8): 698-704. shu

Family of Oxygen Bridged Dinuclear Gd^ⅢNi^Ⅱ Complexes: Theoretical Magneto-Structural Studies

1.
College of Chemical Engineering, Guizhou University of Engineering Science, Bijie 551700
2.
College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021

Received Date: 16 March 2018
Accepted Date: 22 May 2018

Figures(6)

The magnetic properties of dinuclear Gd^ⅢNi^Ⅱ complex[Ni(3-MeOsaltn)(MeOH) (ac)Gd(hfac)₂]were studied using DFT-BS by several DFT methods and basis sets. These calculations have been performed by incorporating relativistic effects via the Douglas-Kroll-Hess method (level Ⅱ). The calculated magnetic coupling constants using the B3LYP showed an excellent agreement with the experimental parameters, and could accurately describe the magnetic properties of dinuclear Gd^ⅢNi^Ⅱ complexes. The analysis of magnetic orbitals and the spin density showed that the spin delocalization is from Ni^Ⅱ and spin polarization is from Gd^Ⅲ, magnetic orbitals principal constituents are 4f_xyz and 4f_z²x of Gd, 3d_z² and 3d_x²-y² of Ni and 2p_z of the oxygen bridge (phenolato and acetato). With the increase of Gd-O-Ni bond angle, the square deviation of the paramagnetic center HS state and the BS state spin density and the contribution of antiferromagnetic interaction decrease, but the magnetic coupling constant of the complex increases.
- Dinuclear Gd^ⅢNi^Ⅱ complexes,
- Oxygen bridged,
- Magneto-structural correlations,
- DFT-BS,
- Magnetic coupling constant
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Family of Oxygen Bridged Dinuclear GdⅢNiⅡ Complexes: Theoretical Magneto-Structural Studies

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通讯作者: 陈斌, bchen63@163.com

Family of Oxygen Bridged Dinuclear Gd^ⅢNi^Ⅱ Complexes: Theoretical Magneto-Structural Studies