论文标题
硅醇巢在[Fe = O] 2+基团激活中的作用在从甲烷中转移的反应中
The role of silanol nests in the activation of the [Fe=O]2+ group in the reaction of hydrogen atom transfer from methane
论文作者
论文摘要
硅烷醇巢可以扮演着积极充电的群体（例如[Feo] 2+）入侵的地方的作用。在这项工作的框架内，考虑了这种结构对[FeO] 2+组活性在甲烷氢原子脱离反应中的影响。发现了甲烷氢原子转移（HAT）反应的两种方法：所谓的渡轮和氧基路线。结果表明，甲烷氢原子脱离的反应是甲烷向甲醇氧化在Alpha中心的局限性阶段，它是通过形成所谓的氧化态[Fe（iii）-O（-O（-o（ - ）2+]，该状态的氧化态[Fe（iii）-O（III）-O（III）-O（III）-O（-O（III）]，以及该状态的氧化态是负旋转氧化物对氧化物的旋转密度。
Silanol nests can play the role of places into which positively charged groups, such as, [FeO]2+, can invade. In the framework of this work, the influence of such structures on the activity of the [FeO]2+ group in the reaction of detachment of a hydrogen atom from methane was considered. Two ways of the reaction of hydrogen atom transfer (HAT) from methane were found: the so-called ferryl and oxyl routes. It was shown that the reaction of the detachment of a hydrogen atom from methane, which is a limiting stage of the oxidation of methane to methanol at the alpha center, proceeds through the formation of the so-called oxidation state [Fe(III)-O(-)]2+, and fingerprint of this state is negative spin density on oxo moiety.
