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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Explanation of the site-specific spin crossover in Fe(mtz) _6(BF_4)_2
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Explanation of the site-specific spin crossover in Fe(mtz) _6(BF_4)_2

机译：Fe（mtz）_6（BF_4）_2中特定于站点的自旋交叉的解释

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摘要

The spin crossover behavior of the two [Fe(mtz)_6]~(2+) complexes occupying different lattice sites in Fe(mtz)_6(BF _4)_2 is addressed by combining quantum chemical calculations with a careful analysis of the crystal structure. It is first established from the calculations that the energy difference between high spin and low spin states depends on the orientation of the tetrazole ligands; small rotation angles favor the low spin state, while for angles larger than ～20° the high spin state is more stable. The crystal structure shows that the two complexes have different average rotation angles of the ligands. It is larger for the site that remains HS down to low temperatures and smaller for the site that shows spin crossover to LS. The origin of the different rotation angles is found to be determined by a subtle interplay amongst steric repulsion between the ligands, H?F interactions between the complex and the counterions, and intersite interactions involving N?H contacts and π-π interactions between the NN double bonds of the tetrazole rings.
机译：通过将量子化学计算与对晶体结构的仔细分析相结合，解决了两个在Fe（mtz）_6（BF _4）_2中占据不同晶格位的[Fe（mtz）_6]〜（2+）络合物的自旋交叉行为。首先从计算中确定，高自旋态和低自旋态之间的能量差取决于四唑配体的取向。较小的旋转角度有利于低旋转状态，而对于大于〜20°的角度，较高的旋转状态更稳定。晶体结构表明两种配合物具有不同的配体平均旋转角。对于将HS保持在低温下的位置，该值较大;对于显示自旋交叉至LS的位置，该值较小。发现不同旋转角的起因是由配体之间的空间排斥，配合物与抗衡离子之间的H？F相互作用以及涉及N？H接触的位点相互作用以及NN之间的π-π相互作用之间的微妙相互作用决定的四唑环的双键。

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