Analysis of the Electron Density Laplacian of Lithium Complexes of Polycyclic Aromatic Hydrocarbons

Resumo

According to DFT/M06-2X/6-311G(d,p) calculations, the binding energy of the lithium cation with benzene and polycyclic aromatic hydrocarbons of the general formula C_6n²H_6n (n = 2–5) increases in the order C₆H₆ < C₂₄H₁₂ < C₅₄H₁₈ < C₉₆H₂₄ < C₁₅₀H₃₀ and tends for saturation. The Li⁺···C_6n²H_6n bonds are characterized by a considerable dynamic instability and predominant π contribution.