Structure-Property Relationship of Thiophene-Isoindigo Co-Oligomers: A First-Principles Study.

ABSTRACT: In this study, density functional theory (DFT) and time-dependent DFT (TD-DFT) are employed to systematically investigate the impact of the molecular structure of thiophene-isoindigo-based co-oligomers (PnTI, where n denotes the number of thiophene units) on their conformational, electrochemical, optical, and charge transfer properties. A twist in the backbone conformation of the co-oligomers was observed to increase as the number of thiophene units grew. The highest occupied molecular orbital (HOMO) level was found to shift upward, while the lowest unoccupied molecular orbital (LUMO) remained insensitive to the increasing number of thiophene rings. This was attributed to the enhanced electron-donating strength of the thiophene rings, as confirmed by the increase in electrost

SUBMITTER: Bekri N 

PROVIDER: S-EPMC12268730 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature