Influence of geometry on reductive elimination of hydrocarbyl-palladium-carbenecomplexes

David C.Graham; Brian F.Yates; Kingsley J.Cavell

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Influence of geometry on reductive elimination of hydrocarbyl-palladium-carbenecomplexes

机译：几何形状对烃基-钯-碳烯配合物的还原消除的影响

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The influence of spectator ligand bite angle and the twist angle of the carbene on the reductive elimination of N-heterocyclic carbenes (NHCs) from palladium bis-phosphine complexes has been investigated using density functional theory.The spectator bite angle was found to have a significant influence on both the activation energy (E_(act)) and the enthalpy of reaction.Widening of the bite angle was found to lower E_(act) and increase the enthalpy of reaction.In contrast,rotation of the carbene with respect to the PdL_2 plane was found to have little influence on E_(act).At carbene twist angles approaching 0~° however,relief of the increased steric strain provides a considerable driving force for the decomposition reaction.

机译：利用密度泛函理论研究了观众配体的咬合角和卡宾的扭曲角对钯双膦配合物中N-杂环卡宾（NHCs）还原消除的影响，发现观众的咬合角具有重要意义。对活化能（E_（act））和反应焓都有影响。发现咬合角的增加会降低E_（act）并增加反应焓。相反，卡宾相对于PdL_2旋转卡宾扭曲角接近0〜°时，消除立体应变的增加为分解反应提供了相当大的驱动力。

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《Dalton transactions: An international journal of inorganic chemistry》 |2005年第6期|共8页
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David C.Graham; Brian F.Yates; Kingsley J.Cavell;
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Influence of geometry on reductive elimination of hydrocarbyl-palladium-carbenecomplexes

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