Ab initio theoretical investigation on the reactivity as bases of mixed LiMe/KOMe complexes. A model for Schlosser LICKOR superbase

The 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 Angstrom 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. Copyright (C) 1996 Elsevier Science Ltd