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• W2169485945 abstract "Abstract The beryllocenes [Be(C 5 Me 4 H) 2 ] ( 1 ), [Be(C 5 Me 5 ) 2 ] ( 2 ), and [Be(C 5 Me 5 )(C 5 Me 4 H)] ( 3 ) have been prepared from BeCl 2 and the appropriate KCp′ reagent in toluene/diethyl ether solvent mixtures. The synthesis of 1 is facile (20 °C, overnight), but generation of decamethylberyllocene 2 demands high temperatures (ca. 115 °C) and extended reaction times (3–4 days). The mixed‐ring beryllocene 3 is obtained when the known [( η 5 ‐C 5 Me 5 )BeCl] is allowed to react with K[C 5 Me 4 H], once more under somewhat forcing conditions (115 °C, 36 h). The structures of the three metallocenes have been determined by low‐temperature X‐ray studies. Both 1 and 3 present η 5 / η 1 geometries of the slip‐sandwich type, whereas 2 exhibits an almost regular, ferrocene‐like, sandwich structure. In the mixed‐ring compound 3 , C 5 Me 5 is centrally bound to beryllium and the η 1 ‐C 5 Me 4 H ring bonds to the metal through the unique CH carbon atom. This is also the binding mode of the η 1 ‐ring of 1 . To analyze the nature of the bonding in these molecules, theoretical calculations at different levels of theory have been performed on compounds 2 and 3 , and a comparison with the bonding in [Be(C 5 H 5 ) 2 ] has been made. As for the latter molecule, energy differences between the η 5 / η 5 and the η 5 / η 1 structures of 2 are very small, being of the order of a few kcal mol −1 . Constrained space orbital variations (CSOV) calculations show that the covalent character in the bonding is larger for [Be(C 5 Me 5 ) 2 ] than for [Be(C 5 H 5 ) 2 ] due to larger charge delocalization and to increased polarizability of the C 5 Me 5 fragment." @default.
• W2169485945 created "2016-06-24" @default.
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• W2169485945 date "2003-09-11" @default.
• W2169485945 modified "2023-10-18" @default.
• W2169485945 title "Synthesis, Solid-State Structure, and Bonding Analysis of the Beryllocenes[Be(C5Me4H)2],[Be(C5Me5)2], and[Be(C5Me5)(C5Me4H)]" @default.
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• W2169485945 doi "https://doi.org/10.1002/chem.200304876" @default.
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