High-valent iron-oxo species are ubiquitous in nature and are present at the active site of several metalloenzymes which perform challenging organic transformations. Mimicking these metalloenzyme reactivities is one of the growing areas of research, and over the last two decades, tremendous progress has been made to mimic both the structure and function of various heme and non-heme metalloenzymes. Understanding the mechanism of catalytic reactions of these enzymes and their biomimetic models are extremely important to improvise the models further. However, due to the open-shell nature of the catalyst with often close-lying spin-states, the mechanistic aspects associated are highly complex. In this regard, computational tools have played a pivotal role in underpinning the mechanism and several important concepts such as two-state/multi-state reactivity, exchange-enhanced reactivity has emerged. While there are several reviews written already on the reactivity of the popular high-valent Fe^IV=O species, the comparative oxidative ability of this species to other oxidants has not been reviewed. Our group has been working actively in this area, and here we have compared the oxidative ability of the Fe^IV=O to other species with variation arising due to (i) oxidation state (ii) ligand architecture (iii) substitution of oxo by the isoelectronic nitrene species. In this review, theoretical studies undertaken in this spirit are summarised to provide birds-eye-view on the reactivity of the popular Fe^IV=O species. The facts/concepts discussed here will undoubtedly be helpful to design efficient bioinspired catalysts in the years to come.

高价铁-氧代物种在自然界中普遍存在，并存在于几种金属酶的活性位点，这些酶执行具有挑战性的有机转化。模仿这些金属酶的反应性是研究的增长领域之一，并且在过去的二十年中，在模仿各种血红素和非血红素金属酶的结构和功能方面取得了巨大的进步。了解这些酶的催化反应机理及其仿生模型对于进一步完善模型极为重要。但是，由于催化剂的开壳性质通常具有紧密的自旋态，因此相关的机械方面非常复杂。在这方面，计算工具在支持该机制中起着举足轻重的作用，并且出现了一些重要的概念，例如两态/多态反应性，交换增强反应性。虽然已经有一些关于流行的高价铁的反应性的评论^IV = O物种，该物种对其他氧化剂的比较氧化能力尚未得到审查。我们的小组一直在这一领域积极开展工作，在这里我们将Fe ^IV = O与其他物种的氧化能力进行了比较，该变化是由于（i）氧化态（ii）配体结构（iii）羰基取代氧等电子氮烯物种。在这篇综述中，总结了本着这种精神进行的理论研究，以提供有关流行的Fe ^IV = O物种反应性的鸟瞰图。毫无疑问，这里讨论的事实/概念将在未来几年内设计出高效的生物启发催化剂。