Supertetrahedral B80H20, C80H20, and Al80H20 analogs of dodecahedrane and their substituted molecules

Stability of the new B80H20, C80H20, and Al80H20 frame complexes containing tetrahedral B4H, C4H, and Al4H fragments instead of the C-H fragments at the vertices of the dodecahedron scaffold, respectively, is predicted based on the DFT formalism (B3LYP/6-311+G(d, p)). AdNDP, NBO, and Elf analyses have shown that the chemical bonding in C80H20 can be described in terms of classical 2c-2e C-C sigma bonds, while electron-deficient B80H20 and Al80H20 analogs are shown to exhibit both 2c-2e and 3c-2e sigma bonds, responsible for the bonding between and within tetrahedral fragments, respectively.