Theoretical Study of Oxidation of Methane to Methanol Mediated by a Bis(μ-oxo)Cu(Ⅱ)Cu(Ⅱ)Cu(Ⅲ)Tricopp

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户:linhom222
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  In this study,hybrid density functional theory[1] is used to study oxidation of methane to methanol mediated by the [CuⅡCuⅡ(μ-O)2CuⅢ(7-N-Etppz)]1+complex.[2] Based on the calculated free-energy profile,a mechanism is suggested for entire oxidation of methane to methanol reaction that agrees with the experimental result.
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