Synthesis, characterization and electronic properties of an endohedral plumbaspherene [Au@Pb12]3−

We report the synthesis, characterization and DFT studies of a transition-metal-encapsulated superatom compound, [K(2,2,2-crypt)]3[Au@Pb12]·2py, which adopts a distorted symmetry instead of the icosahedral structure due to the second-order Jahn–Teller effect. DFT computations revealed its chemical bonding nature and aromatic character, and assigned the formal electronic structure as [Au−@Pb122−]3−.