Heme ligation in the gas phase

IF 2.5 2区 化学 Q3 CHEMISTRY, PHYSICAL International Reviews in Physical Chemistry Pub Date : 2021-07-03 DOI:10.1080/0144235X.2021.1952006
N. Shafizadeh, M. Crestoni, A. de la Lande, B. Soep
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引用次数: 1

Abstract

This review summarizes the state-of-the-art knowledge of heme ligation in the gas phase. The unique aspect of the gas phase approach is to allow a step-by-step ligation of heme and thus enables the analysis of the properties of -four, -five and -six coordinate hemes in vacuo, under conditions directly comparable with quantum calculations. This approach also allows the characterization of situations uncommon in Nature, completing the coordination spectrum of hemes: four coordinate heme and protonated heme, an intermediate between ferrous and ferric heme. Therefore, a complete set of systems is described for the ferrous and ferric cases and there is no discontinuity between the two oxidation states of iron, so that the same mechanisms are at work, donation and back donation of different strengths depending upon the ligand. The similarity of ligation properties in ferrous and ferric hemes is consistent with calculations of the electron density at the Fe atom level, rather independent of the formal oxidation state in contrast with the porphyrin cycle. Hemes spin states have been reviewed, for they identify the electronic distribution of the metal. In ligated ferrous and ferric hemes, we find that binding energy measurements combined with spectroscopy describe their properties most effectively.
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血红素结扎在气相
本文综述了最新的血红素结扎在气相的知识。气相方法的独特之处在于允许一步一步地连接血红素,从而能够在与量子计算直接可比较的条件下分析真空中- 4、- 5和- 6坐标血红素的性质。这种方法还可以表征自然界中不常见的情况,完成血红素的配位谱:四配位血红素和质子血红素,一种介于亚铁血红素和铁血红素之间的中间物。因此,在亚铁和铁的情况下,描述了一套完整的体系,并且铁的两种氧化态之间没有不连续,因此相同的机制在起作用,根据配体的不同,给予和反给予的强度不同。铁血红素和铁血红素的连接性质的相似性与铁原子水平上的电子密度计算一致,而与卟啉循环相反,与形式氧化态无关。由于血红素自旋态可以识别金属的电子分布,因此对其进行了评述。在结扎的亚铁和铁血红素中,我们发现结合能测量与光谱学相结合最有效地描述了它们的性质。
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来源期刊
CiteScore
14.20
自引率
1.60%
发文量
5
审稿时长
1 months
期刊介绍: International Reviews in Physical Chemistry publishes review articles describing frontier research areas in physical chemistry. Internationally renowned scientists describe their own research in the wider context of the field. The articles are of interest not only to specialists but also to those wishing to read general and authoritative accounts of recent developments in physical chemistry, chemical physics and theoretical chemistry. The journal appeals to research workers, lecturers and research students alike.
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