The macrocyclic molecules with terthiophene (TTH) isomers unit exhibit intriguing properties in terms of aromaticity, stability, and absorption. In this work, we theoretically designed a series of macrocyclic molecules featured with TTH and dithienothiophene (DTT) π-conjugated building units, which are used to permute pyrrole unit in porphyrin skeleton. Density functional theory and time-dependent DFT methods are used to evaluate the performance of the designed molecules. Our simulations show that molecules 1–3 exhibit excellent optoelectroni...
