Simulation of molecular and electronic structure of polyhydrogenated (n, O) - tubulenes and their analogs intercalated with lithium

Molecular and electronic structure of four polyhydrogenated (n,O)-tubulenes, namely, [-C24H4-]m (1), two isomers of composition [-C28H4-]m (2 and 3), and [-C32H4-]m (4) with n benzene rings in the cross section (n = 6, 7, 7 and 8, respectively) was simulated at m >> 1 (m is the number of repeating fragments). The energy band structures of macromolecules 1-4 and their Li-intercalated analogs [-C24H4-]m (5). [-C28H4Li-]m (two isomers, 6 and 7), and [-C32H4Li-]m (8), containing one Li atom per repeating unit at its center each, were obtained in the EHT approximation by the crystal orbital method. Geometric parameters of repeating units of structures 1-8 were found after MNDO/PM3 optimization of energies of hydrocarbon molecules C72H24, C84H26, its geometric isomers and C96H28