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首页> 外文期刊>Chemistry: A European journal >A combined experimental and theoretical study of the molecular inclusion of organometallic sandwich complexes in a cavitand receptor
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A combined experimental and theoretical study of the molecular inclusion of organometallic sandwich complexes in a cavitand receptor

机译：在cavitand受体中有机金属夹心复合物分子包涵体的组合实验和理论研究

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摘要

We describe herein a detailed Study of the inclusion processes of several positively charged organometallic sandwich complexes inside the aromatic cavity of the self-folding octaamide cavitand 1. In all cases, the binding process produces aggregates with a simple 1:1 stoichiometry. The resulting inclusion complexes are not only thermodynamically stable, but also kinetically stable oil the H-1 NMR spectroscopy timescale. The binding constants for the inclusion complexes were determined by different titration techniques. We have also investigated the kinetics of the binding process and the motion of the metallocenes included in the aromatic cavity of the host. Using DFT-based calculations, we have evaluated the energies of a diverse range of potential binding geometries for the complexes. We then computed the proton chemical shifts of the included guest in each one of the binding geometries. The agreement between the averaged Computed values and the experimentally determined chemical shifts clearly supports the proposed binding geometries that we assigned to the inclusion complexes formed in solution. The combination of experimental and theoretical results has allowed us to elucidate the origins of the distinct features detected in the complexation process of the different guests, as well as their different motions inside the host.
机译：我们在此描述对自折叠八酰胺卡维丹1的芳香腔内几种带正电的有机金属夹心复合物的包合过程的详细研究。在所有情况下，结合过程均会产生具有简单1：1化学计量的聚集体。所得的包合物不仅在热力学上是稳定的，而且在H-1 NMR光谱学时间尺度上也是动态稳定的。通过不同的滴定技术确定包合物的结合常数。我们还研究了结合过程的动力学以及主体芳香腔中所包含的茂金属的运动。使用基于DFT的计算，我们已经评估了配合物的各种潜在结合几何形状的能量。然后，我们计算了每个结合几何体中所含客体的质子化学位移。平均计算值与实验确定的化学位移之间的一致性清楚地支持了我们提出的结合几何形状，我们将其分配给溶液中形成的包合物。实验和理论结果的结合使我们能够阐明在不同来宾的复合过程中检测到的不同特征的起源，以及它们在宿主体内的不同运动。

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