Insight into Solvent Coordination of An Iron Porphyrin Hydroxylamine Complex from 1H NMR, FTIR and DFT Evidence,European Journal of Inorganic Chemistry

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Insight into Solvent Coordination of An Iron Porphyrin Hydroxylamine Complex from 1H NMR, FTIR and DFT Evidence
European Journal of Inorganic Chemistry ( IF 2.2 ) Pub Date : 2018-03-25 , DOI: 10.1002/ejic.201800040
Md. Hafizur Rahman ₁ , Michael D. Ryan ₁

Affiliation

The reduction of Fe(OEP)(NO) in the presence of substituted phenols leads to a three‐electron reduction to form Fe(OEP)(NH2OH), which has been characterized by visible spectroscopy and electron stoichiometry. In this work, we have further characterized this species using infrared and H NMR spectroscopy, along with DFT calculations. The infrared bands in the 3400–3600 cm region, due to hydroxylamine, were significantly downshifted to the 2500–2700 cm region when 4‐[D1]chlorophenol replaced the normal abundance acid. Using H NMR spectroscopy, the hydroxylamine and the meso‐protons were identified. From DFT calculations, the H NMR spectra were most consistent with a six‐coordinate complex, Fe(OEP)(NH2OH)(THF).

中文翻译：

从 1H NMR、FTIR 和 DFT 证据洞察铁卟啉羟胺配合物的溶剂配位

在取代酚的存在下，Fe(OEP)(NO)的还原导致三电子还原形成 Fe(OEP)(NH2OH)，其特征在于可见光谱和电子化学计量学。在这项工作中，我们使用红外和 H NMR 光谱以及 DFT 计算进一步表征了该物种。当 4-[D1] 氯苯酚取代正常丰度酸时，由于羟胺，3400-3600 cm 区域的红外波段显着下移至 2500-2700 cm 区域。使用 H NMR 光谱，确定了羟胺和中质子。根据 DFT 计算，H NMR 光谱与六配位络合物 Fe(OEP)(NH2OH)(THF) 最一致。

更新日期：2018-03-25

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