Theoretical mechanism for selective catalysis of double hydrophosphination of terminal arylacetylenes by an iron complex

Mingshu Liu; Chuanzhi Sun; Fang Hang; Nan Sun; Dezhan Chen

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Theoretical mechanism for selective catalysis of double hydrophosphination of terminal arylacetylenes by an iron complex

机译：铁络合物选择性催化末端芳基乙炔双氢磷酸化的理论机理

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The detailed mechanism of the double hydrophosphination of terminal arylacetylenes catalyzed by an iron complex was studied by density functional theory. The calculated results suggest that the reaction proceeds in three steps: active species generation, single hydrophosphination reaction (Cycle 1), double hydrophosphination reaction, viz., active species regeneration (Cycle 2). The results uncovered the selectivity of the iron complex for double hydrophosphination of terminal arylacetylenes. The symmetry of frontier molecular orbitals determines the effectiveness of the catalyst. We also discuss the formation mechanism of the single hydrophosphination product with Z configuration.

机译：利用密度泛函理论研究了铁络合物催化末端芳基乙炔双氢磷酸化的详细机理。计算结果表明该反应分三个步骤进行：活性物质的产生，单氢磷酸化反应（循环1），双氢磷酸化反应，即活性物质再生（循环2）。结果揭示了铁络合物对末端芳基乙炔的双氢磷酸化的选择性。前沿分子轨道的对称性决定了催化剂的有效性。我们还讨论了具有Z构型的单个氢磷酸化产物的形成机理。

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《Dalton transactions: An international journal of inorganic chemistry》 |2014年第12期|共9页
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Mingshu Liu; Chuanzhi Sun; Fang Hang; Nan Sun; Dezhan Chen;
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正文语种 eng
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Theoretical; complex; mechanism;

机译：理论;复杂;机制;

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1. Theoretical mechanism for selective catalysis of double hydrophosphination of terminal arylacetylenes by an iron complex [J] . Mingshu Liu, Chuanzhi Sun, Fang Hang, Dalton transactions: An international journal of inorganic chemistry . 2014,第12期

机译：铁络合物选择性催化末端芳基乙炔双氢磷酸化的理论机理
2. Theoretical Mechanism for Selective Catalysis of Ruthenium Complex Catalyzed Hydroboration of Terminal Alkynes to Z-Vinylboronates [J] . Sun Chuanzhi, Liu Mingshu, Sun Haitao, International Journal of Quantum Chemistry . 2015,第2期

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3. Inner-sphere activation, outer-sphere catalysis: Theoretical study on the mechanism of transfer hydrogenation of ketones using iron(II) PNNP eneamido complexes [J] . Prokopchuk D.E., Morris R.H. Organometallics . 2012,第21期

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4. 5 Moleculars Coupling Reaction in A Single Flask. Regio- and Stereo-selective Double Carbonylation of 1,2/1,3-Dienes via the Iron Complexes [C] . Keiji Itoh, Saburo Nakanishi Symposium on Organometallic Chemistry . 2004

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7. Iron catalysis for the synthesis of ligands:exploring the products of hydrophosphination as ligands in cross-coupling [O] . Espinal-Viguri Maialen, Mahon Mary F., Tyler Simon N. G., 2017

机译：铁催化的配体合成：探索氢磷化产物作为交叉偶联的配体

Theoretical mechanism for selective catalysis of double hydrophosphination of terminal arylacetylenes by an iron complex

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