Quantum-chemical simulation of the allyl isomerization of allylbenzene in the presence of gold atom

Pichugina D.A.; Nikolaev S.A.; Mukhamedzyanova D.F.; Shestakov A.F.; Kuzmenko N.E.

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Quantum-chemical simulation of the allyl isomerization of allylbenzene in the presence of gold atom

机译：金原子存在下烯丙基苯烯丙基异构化的量子化学模拟

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The isomerization of allylbenzene into trans- and c/'s-β-methylstyrene was simulated by the PBE density functional method for the allylbenzene-Au ~z (z = 0, +1) system. It was discovered that the activation energy falls and the rate constant of allylic isomerization of allylbenzene rises upon the transition from Au0 to Au~+. The experimentally observed preferential formation of trans-isomer is verified by our calculations.

机译：通过PBE密度泛函法对烯丙基苯-Au〜z（z = 0，+1）体系模拟了烯丙基苯异构化为反式和c /'s-β-甲基苯乙烯。发现从Au0过渡到Au〜+时烯丙基苯的烯丙基异构化反应的活化能下降，速率常数上升。通过我们的计算证实了实验观察到的反式异构体优先形成。

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来源
《Russian Journal of Physical Chemistry》 |2011年第4期|共8页
作者
Pichugina D.A.; Nikolaev S.A.; Mukhamedzyanova D.F.; Shestakov A.F.; Kuzmenko N.E.;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
关键词
Allylbenzene; Density functional method; Double bond isomerization; Gold;

机译：烯丙基苯;密度泛函法;双键异构化;金;

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1. Quantum-chemical simulation of the allyl isomerization of allylbenzene in the presence of gold atom [J] . Pichugina D.A., Nikolaev S.A., Mukhamedzyanova D.F., Russian Journal of Physical Chemistry . 2011,第4期

机译：金原子存在下烯丙基苯烯丙基异构化的量子化学模拟
2. An XPS study of the synergetic effect of gold and nickel supported on SiO2 in the catalytic isomerization of allylbenzene [J] . Vasilkov AY, Nikolaev SA, Smirnov VV, Mendeleev Communications . 2007,第5期

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3. Quantum chemical study of the charged gold atom influence on the mechanism of allylbenzene double bond migration [J] . D. F. Mukhamedzyanova, D. A. Pichugina, M. S. Askerka Russian Chemical Bulletin . 2011,第8期

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4. Isomerization of Allyl Derivatives of Bisphenol A [C] . LISOVENKO Vladimir A, YUDAEV Pavel A., CHISTYAKOV Evgeniy M. International scientific and practical conference «New Polymer Composite Materials» . 2020

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5. Tandem isomerization and cationic polymerization of allyl ethers and novel hybrid monomers bearing cycloaliphatic epoxy and 1-propenyl ether functionalities. [D] . Rajaraman, Suresh Kalpattu. 1998

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6. Fast and Green Microwave-Assisted Conversion of Essential Oil Allylbenzenes into the Corresponding Aldehydes via Alkene Isomerization and Subsequent Potassium Permanganate Promoted Oxidative Alkene Group Cleavage [O] . Thi Xuan Thi Luu, Trinh To Lam, Thach Ngoc Le, 2009

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7. Hydrophilic (η6-Arene)–Ruthenium(II) Complexes with P–OH Ligands as Catalysts for the Isomerization of Allylbenzenes and C–H Bond Arylation Reactions in Water [O] . Rebeca González-Fernández, Pascale Crochet, Victorio Cadierno 2019

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Quantum-chemical simulation of the allyl isomerization of allylbenzene in the presence of gold atom

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