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首页> 外文期刊>Chemistry: A European journal >A DFT Study on the Conversion of Aryl Iodides to Alkyl Iodides: Reductive Elimination of R-I from Alkylpalladium Iodide Complexes with Accessible -Hydrogens
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A DFT Study on the Conversion of Aryl Iodides to Alkyl Iodides: Reductive Elimination of R-I from Alkylpalladium Iodide Complexes with Accessible -Hydrogens

机译：DFT研究芳基碘化物向烷基碘化物的转化：烷基钯碘化物配合物与氢的还原消除R-1

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摘要

DFT calculations have been performed on the palladium-catalyzed carboiodination reaction. The reaction involves oxidative addition, alkyne insertion, C-N bond cleavage, and reductive elimination. For the alkylpalladium iodide intermediate, LiOtBu stabilizes the intermediate in non-polar solvents, thus promoting reductive elimination and preventing -hydride elimination. The C-N bond cleavage process was explored and the computations show that PPh3 is not bound to the Pd center during this step. Experimentally, it was demonstrated that LiOtBu is not necessary for the oxidative addition, alkyne insertion, or C-N bond cleavage steps, lending support to the conclusions from the DFT calculations. The turnover-limiting steps were found to be C-N bond cleavage and reductive elimination, whereas oxidative addition, alkyne insertion, and formation of the indole ring provide the driving force for the reaction.
机译：DFT计算已在钯催化的碳碘化反应中进行。该反应涉及氧化加成，炔烃插入，C-N键裂解和还原消除。对于烷基碘化钯中间体，LiOtBu可在非极性溶剂中稳定中间体，从而促进还原性消除并防止氢化物消除。探索了C-N键的裂解过程，计算表明PPh3在此步骤中未结合到Pd中心。实验证明，LiOtBu对于氧化加成，炔烃插入或C-N键裂解步骤不是必需的，这为DFT计算的结论提供了支持。发现周转限制步骤是C-N键裂解和还原消除，而氧化加成，炔烃插入和吲哚环的形成提供了反应的驱动力。

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