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• W1996021719 endingPage "12468" @default.
• W1996021719 startingPage "12463" @default.
• W1996021719 abstract "Recently, stimulated by the unexpected synthesis and isolation of a bis-metallic sandwich compound Cp*ZnZnCp* (Cp* = η5-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." @default.
• W1996021719 created "2016-06-24" @default.
• W1996021719 creator A5012545604 @default.
• W1996021719 creator A5026107291 @default.
• W1996021719 creator A5031431518 @default.
• W1996021719 date "2008-11-08" @default.
• W1996021719 modified "2023-10-18" @default.
• W1996021719 title "One-Electron Metal−Metal Bond Stabilized in Dinuclear Metallocenes: Theoretical Prediction of DBe-LiCp (D = C₅H₅ or C₅Me₅)" @default.
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• W1996021719 doi "https://doi.org/10.1021/jp804801w" @default.
• W1996021719 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18991431" @default.
• W1996021719 hasPublicationYear "2008" @default.
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