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首页> 外文期刊>New Journal of Chemistry >A binuclear trimethylenemethane cobalt carbonyl providing the first example of a low-energy perpendicular structure with acyclic hydrocarbon ligands
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A binuclear trimethylenemethane cobalt carbonyl providing the first example of a low-energy perpendicular structure with acyclic hydrocarbon ligands

机译：双核三亚甲基甲烷羰基钴提供了具有无环烃配体的低能垂直结构的第一个例子

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Trimethylenemethane (TMM) has long been known as a ligand in metal carbonyl complexes such as [η~4-(CH2)3C]Fe(CO)3 and [η`4-(CH2)3C]Cr(CO)4. The prospects for synthesizing currently unknown TMM complexes of cobalt carbonyl have been explored by a density functional theory study of the binuclear complexes [(CH2)3C]2Co2(CO)_n [n = 2, 3, 4, 5, 6). The dicarbonyl is unexpectedly found to favor by more than ~12 kcal mol~(-1) a perpendicular structure [μ-(CH2)3C]2Co2(CO)2 with bridging η~4-TMM ligands, terminal CO groups, and a relatively short Co-Co distance of ~2.29 A. This is the first example of an energetically favorable perpendicular binuclear metal complex structure having bridging acyclic hydrocarbon ligands. The other viable species is [(CH2)3C]2Co2(CO)4, which is a substitution product of the well-known Co2(CO)8 with terminal η~4-TMM ligands. Similar to Co2(CO)8, doubly bridged and unbridged [(CH2)3Cl2Co2(CO)4 structures have approximately equal energies within ~2 kcal mol~(-1) and predicted Co-Co distances of ~2.5 and ~2.7 A, respectively. Carbonyl-rich [(CH2)3C]2Co2(CO)_n (n = 5, 6) structures are also found with dihapto η~2-TMM ligands. However, these are predicted to be unstable with respect to CO dissociation to give [(CH2)3C]2Co2(CO)4.
机译：长期以来，人们一直知道三甲撑甲烷（TMM）作为金属羰基配合物，例如[η〜4-（CH2）3C] Fe（CO）3和[η`4-（CH2）3C] Cr（CO）4的配体。通过双核络合物[（CH2）3C] 2Co2（CO）_n [n = 2，3，4，5，6）的密度泛函理论研究，探索了合成羰基钴TMM络合物的前景。出乎意料地发现，二羰基化合物具有超过约12 kcal mol〜（-1）的垂直结构[μ-（CH2）3C] 2Co2（CO）2，具有桥接η〜4-TMM配体，末端CO基团和相对较短的Co-Co距离为〜2.29A。这是具有桥联无环烃配体的在能量上有利的垂直双核金属络​​合物结构的第一个示例。其他可行的物种是[（CH2）3C] 2Co2（CO）4，它是众所周知的Co2（CO）8与末端η〜4-TMM配体的取代产物。与Co2（CO）8相似，双桥和未桥[[CH2）3Cl2Co2（CO）4结构在〜2 kcal mol〜（-1）内具有大约相等的能量，并且预测的Co-Co距离为〜2.5和〜2.7 A，分别。富含羰基的[（CH2）3C] 2Co2（CO）_n（n = 5，6）结构也被发现具有二个η〜2-TMM配体。然而，据预测这些对于CO解离不稳定以产生[（CH 2）3 C] 2 Co 2（CO）4。

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