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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Stereospinomers of pentacoordinate iron porphyrin complexes: The case of the [Fe(porphyrinato)(CN)]- anions
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Stereospinomers of pentacoordinate iron porphyrin complexes: The case of the [Fe(porphyrinato)(CN)]- anions

机译：五配位铁卟啉配合物的立体异构体：[Fe（卟啉基）（CN）]-阴离子的情况

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摘要

A computational study of the Fe~(II) porphyrinato complexes [Fe(tmp)CN]- and [Fe(tmp)(CN)_2]~(2-0 in the high- (S = 2) and low-spin (S = 0) states (tmp = tetramethylporphyrinato) unravels the reasons for a thermally accessible high-spin for the tetraphenylporphyrinato analogue of the former. It is shown that the different coordination geometry of the high-spin stereospinomer is in large part responsible for its stability, while a single strong-field cyanide ligand contributes to the stability of the low-spin stereospinomer. The results are compared with the isoelectronic complexes [Ru(tmp)CN]- to evaluate the influence of the two-electron terms on the relative stability of the two stereospinomers. Shape and geometry ranges for the two spin states of [Fe~(II)(porphyrinato)(ligand)] complexes are established and structural data for the deoxygenated form of hemo- and myoglobins are analyzed from that point of view.
机译：Fe〜（II）卟啉配合物[Fe（tmp）CN]和[Fe（tmp）（CN）_2]〜（2-0在高（S = 2）和低自旋（ S = 0）态（tmp = tetramethylporphyrinato）阐明了前者的四苯基卟啉类似物热可及的高旋转的原因，表明高旋转立体纺丝体的不同配位几何形状很大程度上是其稳定性的原因。 ，而一个单一的强场氰化物配体有助于低自旋立体纺丝体的稳定性，并将其结果与等电子配合物[Ru（tmp）CN]-进行比较，以评估两个电子项对相对稳定性的影响建立了[Fe〜（II）（卟啉酮）（配体）]配合物两个自旋态的形状和几何范围，并从该角度分析了血氧和血红蛋白的脱氧形式的结构数据。

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