Magnetic exchange coupling in transition metal complexes with bidentate bridging ligands: a quantum chemical study
Magnetic exchange coupling in transition metal complexes with bidentate bridging ligands: a quantum chemical study
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具有双齿桥连配体的过渡金属配合物中的磁交换耦合：量子化学研究
DOI：
10.1007/s11172-011-0164-1
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
S. Aldoshin
中科院分区：
文献类型：
--
作者：
D. Korchagin;A. Utenyshev;K. Bozhenko;N. Sanina;S. Aldoshin
在B3 LYP/TZV近似下，计算了配合物阴离子[L2 M（1）IILM（2）IIL 2]n-的交换耦合常数（J），并分析了自旋密度分布，其中L为配体（L为草酸根、草酰胺、二硫代草酰胺、异羟肟酸根），M（1）和M（2）分别为三价和二价3d过渡金属原子，n-为阴离子的电荷.最大的J值被发现由CrIII-Ni II和CrIII-Co II与二硫代草酰胺配体形成的配合物。计算值和实验值之间的差异最多是几厘米-1。
The exchange coupling constants (J) were calculated and the spin density distributions were analyzed in the B3LYP/TZV approximation for the complex anions [L2M(1)IIILM(2)IIL2]n−, where L is ligand (L is oxalate, oxamide, dithiooxamide, hydroxamate) and M(1) and M(2) are atoms of the tri- and divalent 3d-transition metals, respectively, andn- is the charge of the anion. The largestJvalues were found for the complexes formed by the CrIII-NiIIand CrIII-CoIIpairs with the dithiooxamide ligands. Differences between the calculated and experimentalJvalues are at most a few cm−1.