Design of Novel Generations of Planar Sunflower Molecules: Theoretical Comparative Study of Electronic Structure and Charge Transport Characteristics

A series of novel hetero[n]circulenes of the first, second, and the third generation including S and Se heteroatoms for n = 6, 7, 8, and 9 were theoretically designed. Their chemical and electronic structures were investigated using B3LYP-based computational method. The interaction energies and electric drift mobilities were evaluated for model parallel-stacked and parallel-slipped dimer configurations at the room temperature using the Marcus theory and the Einstein relation. On the basis of the calculated properties, the second and third generation of sunflower molecules containing the six-membered central ring are suggested to be perspective candidates for the construction of organic p- and n-type semiconductors, respectively. The obtained results were also compared with the theoretical and published experimental results for reference alpha-sexithiophene, [6]circulene (coronene), and octathio[8]circulene (sulflower) molecules.