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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Investigations of the temperature-dependent electron paramagnetic resonance spectra and local structures for a cobalt(II) porphyrin complex within a metal-organic framework
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Investigations of the temperature-dependent electron paramagnetic resonance spectra and local structures for a cobalt(II) porphyrin complex within a metal-organic framework

机译：在金属有机骨架内的钴（II）卟啉复合物的温度依赖电子顺磁共振谱和局部结构的研究

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The interaction between an adsorbed CO molecule and the unsaturated coordinated Co~(2+) center in the metal-organic framework (MOF) PCN-224 is investigated by analyzing the electron paramagnetic resonance (EPR) parameters (g factors and hyperfine structure constants) and the adsorption energies at various temperatures. Six- and five-coordinated octahedral models (four planar N with two and one axial CO molecules, respectively) are constructed to simulate the local structures of the Co~(2+) centers at different temperatures. Because of the Jahn-Teller effect of the Co~(2+) centers, the C_2-Co- N_4 and C-Co-N_4 combinations undergo different tetragonal elongation distortions along the C4 axis, characterized by the relative elongation ?Z and displacement ?Z' of Co~(2+) at different temperatures. Given the agreement between the calculated and experimental EPR parameters, as well as the adsorption properties, the six- and five-coordinated models are regarded as suitable for low- and high-temperature systems, respectively. These studies may be helpful to understand the properties of similar MOFs with adsorbed molecules under the effect of ambient temperature.
机译：通过分析电子顺磁共振（EPR）参数（G因子和高浓度结构常数）研究了金属 - 有机框架（MOF）PCN-224中的吸附CO分子和不饱和配位CO〜（2+）中心之间的相互作用以及各种温度的吸附能量。构建了六和五种协调的八面体模型（分别具有两个和一个轴向CO分子的四个平面N和一个轴向CO分子）以模拟不同温度的CO〜（2+）中心的局部结构。由于CO〜（2+）中心的JAHN-TEAKER效果，C_2-CO-N_4和C-CO-N_4组合沿C4轴经历不同的四方伸长伸长畸变，其特征在于相对伸长率αZ和位移？不同温度的CO〜（2+）的Z'。鉴于计算和实验性EPR参数之间的协议以及吸附性能，六和五种协调模型分别被视为适用于低温和高温系统。这些研究可能有助于了解在环境温度的影响下具有吸附分子的类似MOF的性质。

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