The Lipophilically Wrapped Polyion Aggregate {[Ba₆Li₃O₂]¹¹⁺ [⁻OC(CH₃)₃]₁₁(OC₄H₈)₃}, a Face‐Sharing (Octahedron + Prismane) Ba₆Li₃O₂ Polyhedron in a Hydrocarbon Ellipsoid: Preparation, Single Crystal Structure Analysis, and Density Functional Calculations

An amazingly simple access by dissolving barium metal in tBuOH, addition of nBuLi, and crystallization from THF/hexane leads to the polyion aggregate 1. The novel polyhedral Ba₆Li₃O₂ core has a charge of 11⁺ and is surrounded by an ellipsoidal C₅₆H₁₂₃ hydrocarbon skin. Density functional calculations for a 33‐center/460‐electron model revealed that it is indeed a polyion aggregate, and that weak interactions exist between the two oxygen centers in the polyhedron. In the second communication the hydrocarbon ellipsoid of the polyion aggregate consists of 24 phenyl groups, and the interactions between them are analyzed. (Figure Presented.)