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首页> 外文期刊>Bulletin of the Chemical Society of Japan >Energetics for the Oxygen Rebound Mechanism of Alkane Hydroxylation by the Iron-Oxo Species of Cytochrome P450
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Energetics for the Oxygen Rebound Mechanism of Alkane Hydroxylation by the Iron-Oxo Species of Cytochrome P450

机译：通过细胞色素P450的铁 - 氧气物种烷烃羟基化机理的能量学

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摘要

Density-functional-theory calculational rsults on the reaction pathway for alkane hydroxylation by a compound I model of cytochrome P450 are discussed. Our calculations demonstrate that the transition state for the H-atom abstraction of ethane involves a linear (Fe)O...H...C array and that the resultant carbon radical is bound to the iron-hydroxo species. This comptational result is partly consistent with the oxygen rebound mechanism in that the direct H-atom abstraction by the iron-oxo species takes place in the initial stages of the reaction pathway. However, the iron-hydroxo species cannot be viewed as a stable reaction intermediate in view of the energy diagram. Our results may not be consistent with the model of a free radical species with a finite lifetime and barrier to displacement of the OH group from the iron center that is commonly assumed and typically stated for the oxygen rebound mechanism.
机译：讨论了密度 - 官能理论通过细胞色素P450的化合物I模型讨论了对烷烃羟基化反应途径的函数。 我们的计算表明，乙烷的H-原子抽象的过渡状态涉及线性（Fe）O ...... C阵列，并且所得碳自由基与铁 - 羟基物质结合。 这种化学结果与氧气回弹机制部分一致，因为铁 - 氧解物种的直接H-原子抽象发生在反应途径的初始阶段。 然而，考虑到能量图，不能将铁 - 羟基物质视为稳定的反应中间体。 我们的结果可能不与具有有限寿命和屏障的自由基物种的模型一致，并且来自常规假设的铁中心的OH基团的位移，通常用于氧气回弹机构。

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