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首页> 外文期刊>Russian Chemical Bulletin >Quantum chemical study of the charged gold atom influence on the mechanism of allylbenzene double bond migration
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Quantum chemical study of the charged gold atom influence on the mechanism of allylbenzene double bond migration

机译：带电金原子对烯丙基苯双键迁移机理影响的量子化学研究

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摘要

The DFT calculations of allylbenzene double bond migration were performed in the presence of gold ions Au~- and Au~+ and the cluster Au4, which are models of active sites of the gold-containing catalysts. The mechanism of isomerization is determined by the charge of the metal. For the allylbenzene + Au~+system, the most appropriate mechanism is the multistage metal-allylic process passing through either the formation of a gold-hydride complex, or no hydride complex is formed in the presence of Au~-. The calculated rate constant of the rate-determining step of the catalytic reaction increases in the order Au~0 < Au~- < Au~+. The Au~(δ+) particles are active sites in allylbenzene isomerization. Additional routes of accumulation of the trans-isomer result in the selective formation of trans-p-methylstyrene observed in the catalytic conversion of allylbenzene in the presence of gold nanoparticles. The metal-allylic mechanism is the most preferential in the presence of Au4 cluster. The high energy of the bond of allylbenzene with the cluster is possibly due to the high reactivity of the latter.
机译：在金离子Au〜-和Au〜+和簇Au4的存在下进行烯丙基苯双键迁移的DFT计算，这是含金催化剂活性位点的模型。异构化的机理取决于金属的电荷。对于烯丙基苯+ Au- +体系，最合适的机理是多级金属-烯丙基过程，该过程要么通过金氢化物络合物的形成，要么在Au--存在下不形成氢化物络合物。催化反应的速率确定步骤的计算速率常数以Au〜0

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