Computational design and development of new functional ate complexes and its practical applications to organic transformations

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We have developed new zincate reagents with high functional group tolerance. A novel zincate complex consisting of isopropyl ligands and magnesium salt as a counter cation ((iPr)_nZn)(MgCl)_<n-2>) was designed. Reactions of highly functionalized aromatic iodides with the zincate resulted in halogen-metal interconversion with excellent reactivity and high ligand selectivity. We have also developed a new organosilyl zincate complex. The reagents were found to be useful for novel silyl-metalation reactions. The mechanism of these chemical reactions was fully analyzed on the basis of spectroscopic techniques and theoretical calculations. The chemical reactions we developed would offer a new synthetic approach for preparing organic molecules for applications in various fields such as material sciences, biotechnology, and organic syntheses.