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采用密度泛函结合对称性破损(DFT-BS)方法,研究了铜(Ⅰ)、银(Ⅰ)氮氧自由基配合物磁构效应。计算结果表明,在考察改变两个氮氧自由基二面角(θ)而引起磁交换偶合常数(J)的变化时发现,将AgⅠ和CuⅠ配合物中氮氧自由基的正交排列逐渐转为平行排列,最终都实现由铁磁性偶合转变为反铁磁性偶合,但转变的过程并不完全相同。分子轨道和自旋集居数分析都很好解释了计算结果。分析还表明,AgⅠ和CuⅠ两个结构相似的配合物,磁构效应之所以不同,实际上是由它们的磁偶合机理不同所导致。
The magnetic effect of copper (Ⅰ) and silver (Ⅰ) nitroxide complexes was studied by density functional theory and symmetric damage (DFT-BS) method. The calculation results show that when the change of the magnetic exchange coupling constant (J) caused by changing the dihedral angle (θ) of two nitroxide radicals is investigated, it is found that the orthogonal arrangement of the nitroxide radicals in the AgI and CuI complexes gradually turns For the parallel arrangement, the transition from ferromagnetic coupling to anti-ferromagnetic coupling is finally achieved, but the transformation process is not exactly the same. The molecular orbital and spin population analysis are good explanations of the calculation results. Analysis also shows that, Ag Ⅰ and Cu Ⅰ two similar structure of the complex, the magnetic effect is different, in fact, is due to their magnetic coupling mechanism caused by different.