Ab initio theoretical investigation on the reactivity as bases of mixed LiMe/KOMe complexes. A model for schlosser LICKOR superbase
1996; Elsevier BV; Volume: 52; Issue: 20 Linguagem: Inglês
10.1016/0040-4020(96)00310-9
ISSN1464-5416
AutoresGiovanni Ghigo, Glauco Tonachini, Paolo Venturello,
Tópico(s)Hydrogen Storage and Materials
ResumoThe metal-hydrogen exchange reaction of LiMe·KOMe 1 : 1 complex with CH4 is first examined, and its reactivity is found to be quite similar to that displayed by LiMe alone. On this basis, other possible aggregations are studied. The 1 : 3 complex, in which Me− and Li+ are kept ca. 3.5 Å apart by three K+ ions and three negative oxygen atoms, respectively, is particularly interesting. Its formation is computed to be easier than that of the 3 : 1 tetramer. On the basis of its structural and electronic features, this complex can be considered a good candidate as a reactive metalating species.
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