HEXALITHIOBENZENE - A D6H-EQUILIBRIUM GEOMETRY WITH 6 LITHIUM ATOMS IN BRIDGING POSITIONS

The synthesis of hexalithiobenzene in 53% yield from hexachlorobenzene has recently been reported by Baran and Lagow. Here, the nature of the discrete C6Li6 molecule has been investigated using ab initio molecular quantum-mechanical methods. A basis set approaching triple-zeta-plus-polarization (TZP) quality was used in conjunction with the self-consistent-field (SCF) method. The lowest-energy molecular structure considered involves a benzene-like inner hexagon of carbon atoms surrounded by six Li atoms in bridging positions.