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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Insight into a Nonadiabatic Proton-Coupled Electron Transfer Mechanism of Reduced Flavin Oxygenation
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Theoretical Insight into a Nonadiabatic Proton-Coupled Electron Transfer Mechanism of Reduced Flavin Oxygenation

机译：理论洞察黄芪氧化的非等压质子耦合电子转移机理

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摘要

The oxygenation of reduced flavin has been a fascinating research hotspot in flavin-dependent proteins because it plays an indispensable role in cellular metabolism and has potential applications in biocatalysis. This spin-forbidden reaction of high efficiency is far from being fully understood. Although investigation on the flavin chemistry has been going on for more than 60 years, there are few mechanistic explanations for the reaction of the singlet-reduced flavin with triplet oxygen. In this paper, the reaction between oxygen and the model of free reduced flavin (reduced lumiflavin anion) was studied by density functional and multireference calculations in detail. The results reveal that the reaction proceeds by an electronically nonadiabatic proton-coupled electron transfer mechanism. The intersystem crossing point has been captured.
机译：减少黄素的氧合是黄素依赖性蛋白质中的迷人研究热点，因为它在细胞代谢中发挥着不可或缺的作用，并且在生物催化中具有潜在的应用。 这种高效率的旋转反应远远不受完全理解。 虽然对Flavin化学的调查已经进行了60多年，但单身减少的黄素与三联氧气的反应很少的机械解释。 本文通过密度函数和多引导计算研究了氧气与自由减少的黄素（减少的Lumlavin阴离子）之间的反应。 结果表明，反应通过电子非气体质子偶联电子转移机构进行。 已经捕获了界面交叉点。

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