Theoretical studies on magnetic properties of a binuclear paddle wheel Cu(II) complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3)2

被引：0
作者：
S. X. Cui
H. Y. Wang
J. Xu
J. P. Zhang
机构：
[1] Northeast Normal University,College of Chemistry and Chemical Engineering
[2] Mu Dan Jiang Normal University,College of Chemistry and Chemical Engineering
来源：
Russian Journal of Physical Chemistry A | 2017年 / 91卷
关键词：
broken symmetry approach; DFT; magnetic coupling constant ; copper(II) complex;
D O I：
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学科分类号：
摘要：
The magnetic properties of a binuclear copper(II) complex {Cu2(μ2-O2CCH3)4}(OCNH2CH3)2 have been investigated on the basis of density functional theory with the broken symmetry (BS) approach. The magnetic coupling constant J values for the investigated complex have been calculated by different methods (HF, m06, PBE, B3LYP, B3PW91, B3P86, BLYP, BPW91, BP86) and basis sets (TZVP, TZV, 6-31G, 6-31++G) for the metal centers, and SVP basis set for the other atoms. The best calculated J value is‒142.6 cm−1, which is in the excellent agreement with the experimental value (J = −101 ± 2 cm−1). By investigating the spin density distribution from the magnetic centers to the atoms of ligands and the singly occupied molecular orbitals (SOMOs) of the Cu(II) ions at the low spin group states, we found that there is a spin delocalization between the Cu(II) ions and acetate ligands.
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页码：1070 / 1075
页数：5
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