One-Electron Metal-Metal Bond Stabilized in Dinuclear Metallocenes:Theoretical Prediction of DBe-LiCp(D=C5H5 or C5Me5)

Ning He; Hong-bin Xie; Yi-hong Ding

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One-Electron Metal-Metal Bond Stabilized in Dinuclear Metallocenes:Theoretical Prediction of DBe-LiCp(D=C5H5 or C5Me5)

机译：双核茂金属中稳定的单电子金属键：DBe-LiCp（D = C5H5或C5Me5）的理论预测

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Recently,stimulated by the unexpected synthesis and isolation of a bis-metallic sandwich compound Cp*ZnZnCp*(Cp*=eta~5-C5Me5),many studies have focused on various dinuclear metallocenes involving a direct metal-metal(single or multiple)bond.However,we are not aware of any report on the metallocenes incorporating a"one-electron metal-metal bond".Herein,through the good steric and electronic stabilization effect of Cp and Cp*,we for the first time theoretically design a new type of sandwich-like compounds DBe-LiCp(D=Cp or Cp*)associated by an"unaided"one-electron metal-metal bond.Bonding characteristics of CpBe-LiCp were analyzed by natural bond orbital(NBO)theory.To shed more light on the stability of sandwich complexes,the dissociation energies(DBe-LiCp->DBe + CpLi)and extrusion energies(DBe-LiCp->DBeCp + Li)were calculated.Through calculation of thermodynamic standard entropies,we predict that these new compounds may be detected in the gaseous phase at appropriate experiment conditions.

机译：近年来，由于双金属夹心化合物Cp * ZnZnCp *（Cp * = eta〜5-C5Me5）的意外合成和分离，许多研究集中在涉及直接金属（单个或多个）的各种双核茂金属上。然而，我们尚无关于结合“单电子金属-金属键”的茂金属的报道。在此，通过Cp和Cp *的良好空间和电子稳定作用，我们首次在理论上设计了一种通过“单键”单电子金属-金属键缔合的新型三明治状化合物DBe-LiCp（D = Cp或Cp *）。通过自然键轨道（NBO）理论分析了CpBe-LiCp的键合特性。通过对三明治复合物稳定性的研究，计算了离解能（DBe-LiCp-> DBe + CpLi）和挤出能（DBe-LiCp-> DBeCp + Li）。通过热力学标准熵的计算，我们预测了这些在适当的实验条件下，可以在气相中检测到新化合物s。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第48期|共6页
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Ning He; Hong-bin Xie; Yi-hong Ding;
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1. One-Electron Metal-Metal Bond Stabilized in Dinuclear Metallocenes:Theoretical Prediction of DBe-LiCp(D=C5H5 or C5Me5) [J] . Ning He, Hong-bin Xie, Yi-hong Ding The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第48期

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One-Electron Metal-Metal Bond Stabilized in Dinuclear Metallocenes:Theoretical Prediction of DBe-LiCp(D=C5H5 or C5Me5)

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