烷基侧链和硫氧化对低聚噻吩电子吸收和荧光光谱影响的理论研究

Oligom-thiophene has a broad application prospect in the field of organic optoelectronics because of its strong stability and easy functionalization. However, the effects of alkyl side chain functionalization and sulfur oxidation on the absorption and fluorescence properties of oligothiophene are still unclear, which limits the further development of oligothiophene. The theory of density functional theory (DFT) and time-dependent density functional theory (TDDFT) are used to calculate and simulate T5, T5-2b, T5o-2b and T5ome which have been synthesized and studied theoretically. The ultraviolet-visible electronic spectrum and fluorescence emission spectrum of oligothiophene molecules in the experiment are successfully reproduced.The fluorescence quantum yields of T5 and T5o-2b molecules are obtained in the newly developed Momap software. On this basis, the influence of the introduction of alkyl branches and dioxygen groups on molecular properties is further discussed, and the overlapping phenomeno n of fluorescence spectra is creatively explained by recombination energy. It is expected to provide some theoretical references for the future research of oligothiophene