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首页> 外文期刊>Chemistry: A European journal >Study of the light-Induced spin crossover process of the [Fe ~(II)(bpy)_3]~(2+) complex
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Study of the light-Induced spin crossover process of the [Fe ~(II)(bpy)_3]~(2+) complex

机译：[Fe〜（II）（bpy）_3]〜（2+）络合物的光诱导自旋交叉过程的研究

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摘要

Ab initio calculations have been performed on [Fe~(II)bpy) _3]~(2+) (bpy=bipyridine) to establish the variation of the energy of the electronic states relevant to light-induced excitedstate spin trapping as a function of the Fe-ligand distance. Light-induced spin crossover takes place after excitation into the singlet metal-to-ligand chargetransfer (MLCT) band. We found that the corresponding electronic states have their energy minimum in the same region as the low-spin (LS) state and that the energy dependence of the triplet MLCT states are nearly identical to the ~1MLCT states. The high-spin (HS) state is found to cross the MLCT band near the equilibrium geometry of the MLCT states. These findings give additional support to the hypothesis of a fast singlet-triplet interconversion in the MLCT manifold, followed by a ~3MLCT-HS (~5T _2) conversion accompanied by an elongation of the Fe-N distance.
机译：已对[Fe〜（II）bpy）_3]〜（2+）（bpy = bipyridine）进行了从头算计算，以建立与光诱导的激发态自旋俘获有关的电子态能量的变化。 Fe-配体距离。激发进入单重态金属到配体电荷转移（MLCT）带后，发生光诱导的自旋交叉。我们发现相应的电子态在与低旋转（LS）态相同的区域中具有最小的能量，并且三重态MLCT态的能量依赖性几乎与〜1MLCT态相同。发现高自旋（HS）状态在MLCT状态的平衡几何形状附近越过MLCT带。这些发现进一步支持了MLCT流形中单线态-三重态快速相互转换，随后〜3MLCT-HS（〜5T _2）转换以及Fe-N距离延长的假设。

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