Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+,The Journal of Physical Chemistry A

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Theoretical Study of the Light-Induced Spin Crossover Mechanism in [Fe(mtz)6]2+ and [Fe(phen)3]2+
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-12-15 00:00:00 , DOI: 10.1021/acs.jpca.7b10687
Carmen Sousa ₁ , Coen de Graaf _{2,

3,

4} , Andrii Rudavskyi ₄ , Ria Broer ₄

Affiliation

The deactivation pathway of the light-induced spin crossover process in two Fe(II) complexes has been studied by combining density functional theory calculations for the geometries and the normal vibrational modes and highly correlated wave function methods for the energies and spin–orbit coupling effects. For the two systems considered, the mechanism of the photoinduced conversion from the low-spin singlet to the high-spin quintet state implies two intersystem crossings through intermediate triplet states. However, for the [Fe(mtz)₆]²⁺ complex, the process occurs within few picoseconds and involves uniquely metal-centered electronic states, whereas for the [Fe(phen)₃]²⁺ system the deactivation channel involves both metal to ligand charge transfer and metal-centered states and takes place in a femtosecond time scale.

中文翻译：

[Fe（mtz）₆ ] ²⁺和[Fe（phen）₃ ] ^2+中光诱导自旋交叉机理的理论研究

通过结合几何和常规振动模态的密度泛函理论计算以及能量和自旋轨道耦合效应的高相关波函数方法，研究了两种Fe（II）配合物中光诱导的自旋交叉过程的失活途径。。对于所考虑的两个系统，从低自旋单重态到高自旋五重态的光诱导转化机制暗示了通过中间三重态的两个系统间交叉。但是，对于[Fe（mtz）₆ ] ²⁺络合物，该过程在几皮秒内发生，并且涉及唯一以金属为中心的电子态，而对于[Fe（phen）₃ ] ²⁺ 在系统中，失活通道涉及金属到配体的电荷转移和以金属为中心的状态，并且发生在飞秒时间内。

更新日期：2017-12-15

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