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首页> 外文期刊>Chemistry: A European journal >Transmetalation Reactions from Fischer Carbene Complexes to Late Transition Metals: A DFT Study
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Transmetalation Reactions from Fischer Carbene Complexes to Late Transition Metals: A DFT Study

机译：费歇尔卡宾配合物向后期过渡金属的过渡金属化反应：DFT研究

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摘要

Transmetalation reactions from, chromium(0) Fischer carbene complexes to late-transition-metal complexes (palladium(0), copper(I), and rhodium(I)) have been studied computationally by density functional theory. The computational data were compared with the available experimental data. In this study, the different reaction pathways involving the different metal atoms have been compared with each other in terms of their activation barriers and reaction energies. Although the reaction profiles for the transmetalation reactions to palladium and copper are quite similar, the computed energy values indicate that the process involving palladium as catalyst is more favorable than that involving copper. In contrast to these transformations, which occur via triangular heterobimetallic species, the transmetalation reaction to rhodium leads to a new heterobimetallic species in which a carbonyl ligand is also transferred from the Fischer carbene to the rhodium catalyst. Moreover, the structure and bonding situation of the so far elusive heterobimetallic complexes are briefly discussed.
机译：通过密度泛函理论研究了从铬（0）菲舍尔卡宾络合物到后期过渡金属络合物（钯（0），铜（I）和铑（I））的金属转移反应。将计算数据与可用的实验数据进行比较。在这项研究中，已将涉及不同金属原子的不同反应途径进行了比较，涉及它们的活化势垒和反应能。尽管与钯和铜进行金属转移反应的反应曲线非常相似，但计算得出的能量值表明，以钯为催化剂的过程比以铜为催化剂的过程更有利。与通过三角异双金属物种发生的这些转变相反，与铑的金属转移反应导致了新的异双金属物种，其中羰基配体也从费歇尔卡宾转移到了铑催化剂上。此外，简要讨论了迄今为止难以捉摸的异双金属配合物的结构和键合情况。

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