【摘 要】
：
In this work,detailed mechanistic studies on the O-O bond cleavage reaction in [DCHIm(F8)FeⅢ(O22-)CuⅡ(AN)]+ mediated by 2,4-di-tert-butyphenol are present
【机 构】
：
TheKeyLaboratoryofBiobasedMaterials,QingdaoInstituteofBioenergyandBioprocessTechnology,ChineseAcadem
【出 处】
：
第九届国际分子模拟与信息技术应用学术会议(ICMS&I2018)
论文部分内容阅读
In this work,detailed mechanistic studies on the O-O bond cleavage reaction in [DCHIm(F8)FeⅢ(O22-)CuⅡ(AN)]+ mediated by 2,4-di-tert-butyphenol are presented with hybrid density functional methods(DFT)using Gaussian 09 program.The calculated results suggested that the 2,4-di-tert-butyphenol as a good hydrogen atom(H+ + e-)donor to assist the O-O bond cleaved.The calculated product are a copper(Ⅱ)hydroxide complex([CuⅡ(AN)(OH)]+),a six-coordinated high-valent FeⅣ=O(ferry)heme and the 2,4-di-tert-butyphenol radical.The calculated results are well agreement with experimental results.In the whole reaction,the multistate reactivity in high-valent metal-oxo complex is considered and the effect of the phenol is investigated.
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