Abstract Synthesis of a new iron(III) metalloporphyrin complex is achieved. Molecular structure, supramolecular assembly and physico-chemical properties have been explored by means of experiments and computational tools. The mean equatorial distance between the iron(III) metal center and N-pyrrolic nitrogens is appropriate for a low-spin (S = 1/2) derivative. Magnetic data confirm the low-spin state (S = 1/2) of our ferric derivative. The planarity of the porphyrin macrocycle is confirmed by the shift of the value of the half potential E1/2[Fe(III)/Fe(II)] of (I) toward more negative value in the cyclic voltammogram. Metal–ligand interactions has been also described via natural bond orbital analysis.

中文翻译：

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新型低自旋铁 (III) 大环配合物结构和性质的实验和计算研究

摘要 实现了一种新型铁（III）金属卟啉配合物的合成。分子结构、超分子组装和物理化学性质已经通过实验和计算工具进行了探索。铁 (III) 金属中心和 N-吡咯氮之间的平均赤道距离适用于低自旋 (S = 1/2) 导数。磁性数据证实了我们的三价铁衍生物的低自旋状态 (S = 1/2)。卟啉大环的平面性通过 (I) 的半电位 E1/2[Fe(III)/Fe(II)] 的值向循环伏安图中更负值的偏移来证实。金属-配体相互作用也已通过自然键轨道分析进行了描述。