A series of co-crystals of 1,1-difluorosumanene (F2-Sum) and sumanene (Sum) were obtained. The co-crystallization successfully turned their structural and physical properties especially the dielectric response without any chemical modification. X-ray...

The substituent effects on the structures, intermolecular interactions and charge transport properties of a series of corannulene and sumanene derivatives were investigated by DFT method. The intermolecular interaction energy and the potential energy surface of the dimers were also calculated and analyzed in detail, which showed several local energy minima and demonstrated the possible dimer structures in experiment. In addition, the reorganization energy, transfer integral, and carrier mobility were explored to measure the charge transport properties of these substituted corannulenes and sumanenes at different configurations for investigating the substituent effects. Our study is closely related to the experiment and previous theoretical investigation and provides a better understanding of the structure-property relationships for these substituted corannulenes and sumanenes.

The molecular aggregation structure of three D-A cocrystal complexes based on substituted distyrylbenzenes (DSB) was studied by density functional theory calculations. The influence of molecular stacking on molecular interactions, frontier molecular orbitals, charge transport and photophysical properties has been investigated in depth, by comparison of D1-A1, D2-A2 and D2-A2 0 pairs with different substituents in D and A monomers. Our results provide not only a better understanding of the relationship of the D-A configuration and electrical/optical properties, but also the theoretical prediction of novel organic semiconductor materials for the mixed-stack D-A charge-transfer crystal. In particular, the charge-transfer complexes of D1-A1 have been demonstrated as a good ambipolar material, while the complexes of D2-A2 and D2-A2 0 should conduct as better n-type organic semiconductor materials.

The objective of this work is to provide an in-depth interpretation of the electronic structures and optical properties of diindolocarbazole isomers. A systematic study of these different structures caused by the linkage pattern was performed via theoretical calculations. The optimized geometries, electronic properties, frontier molecular orbitals, ionization potentials, electron affinities, reorganization energies, and absorption and emission spectra of these isomers have been calculated and analyzed. Based on the detailed comparisons, the diindolocarbazoles act as candidates of different functional materials for optoelectronic application was predicted and the theoretical reference for the synthesis efforts and experimental investigation was provided.