Magnetic coupling constants J for the complete structures of rare earth\|transition metal compounds:LGdCu(NO\-3)\-3·Me\-2CO(1,Gd(Ⅲ)Cu(Ⅱ)) and [Ce(C\-4H\-7ON)\-4(H\-2O)\-3][Cr(CN)\-6]·2H\-2O(2, Ce(Ⅲ)Cr(Ⅲ)...
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Magnetic coupling constants J for the complete structures of rare earth\|transition metal compounds:LGdCu(NO\-3)\-3·Me\-2CO(1,Gd(Ⅲ)Cu(Ⅱ)) and [Ce(C\-4H\-7ON)\-4(H\-2O)\-3][Cr(CN)\-6]·2H\-2O(2, Ce(Ⅲ)Cr(Ⅲ)) have been calculated by the combination of the broken\|symmetry approach with the spin project method under the DFT *** J value for 1 is a small number in absolute value -2 4cm -1 for calculation,3 5cm -1 for experimental *** spin density distributions are in detail discussed on the basis of Mulliken population analysis,taking into account the coexistence of spin delocalization and spin polarization *** 1,the spin distribution in the ground state may be understood as a result of the competition between two mechanisms:a spin delocalization from Cu(Ⅱ) and a spin polarization of Gd(Ⅲ),and the former is *** the case of 2,both transition metal Cr(Ⅲ) and rare earth Ce(Ⅲ) display a spin polarization effect on the surrounding atoms,where a counteraction of the opposite polarization effects leads a low spin density on the bridging ligand *** the ground state of 2,the stronger polarization effect of Cr(Ⅲ) even causes the positive spin density on the adjacent bridging atom N1.
Two cyano\|bridged complexes {\\-2\[Fe(CN)\-6\]}\-∞(L=NH\-2CH\-2CH\-2CH\-2OH(ampt)(1),NH\-2CH\-2CH(CH\-3)OH(amtt)(2)) and cyanobridged Ni\+Ⅱ\-6Fe\+Ⅱ cluster \[Fe(CN—Ni(tetren))\-6\](ClO\-4)\-8(tetren)(3) were synt...
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Two cyano\|bridged complexes {\\-2\[Fe(CN)\-6\]}\-∞(L=NH\-2CH\-2CH\-2CH\-2OH(ampt)(1),NH\-2CH\-2CH(CH\-3)OH(amtt)(2)) and cyanobridged Ni\+Ⅱ\-6Fe\+Ⅱ cluster \[Fe(CN—Ni(tetren))\-6\](ClO\-4)\-8(tetren)(3) were synthesized,and have been characterized by elemental analysis and IR *** experimental results show that the oxide state of Fe is changed from Fe\+Ⅲ to Fe\+Ⅱ after the synthesis *** magnetization versus T and magnetic susceptibility of (2) were measured and showed that the interaction between Cu\+Ⅱ ions separated by diamagnetic low spin Fe\+Ⅱ is weak antiferromagnetic.
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