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A Theoretical Study of the Electronic Structures of Several Methyl Compounds of Group I, II, and III Elements

1971; Oxford University Press; Volume: 44; Issue: 8 Linguagem: Inglês

10.1246/bcsj.44.2025

1348-0634

Katsutoshi Ohkubo, Hidetoshi Shimada, Masahide Okada,

Synthesis and characterization of novel inorganic/organometallic compounds

Abstract The electronic states of the group I, II, and III methyl compounds were investigated using the extended Hückel method, with particular reference to the nature of the bond of metal-carbon. First, the monomers of the group I methyl compounds indicated remarkable electron-localizations on the carbon atom in CH3. (CH3Li)4 was found to be a possible tetramer, its total energy being lower by 0.34 eV per CH3Li unit than that of the CH3Li-monomer in spite of the unstability of (CH3Li)2. Second, (CH3)4Be2 was more stable than (CH3)2Be by ca. 4.04 eV per (CH3)2Be unit. Third, the stability of (CH3)3B in the form of a monomer was understood well by the fact that its π-bond nature is so much in comparison with that of (CH3)3Al. Finally, the reactivities in a series of the groups were discussed briefly in connection with the electronic states.