Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 307, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2023.123647
Keywords
Oligothiophene; DFT/TDDFT; UV -Vis absorption spectrum; Fluorescence spectrum; Fluorescence quantum efficiency
Categories
Ask authors/readers for more resources
This article utilizes density functional theory (DFT) and time-dependent density functional theory (TDDFT) to study a series of quinquethiophene compounds functionalized with S,S-dioxide and side alkyl chains. It successfully reproduces the experimental UV-Vis absorption and fluorescence emission spectra and provides insight into the effects of sulfur di-oxidation and side chain engineering on the absorption and fluorescence of oligothiophene.
Oligothiophene and its derivatives have broad applications in organic electronics because of its stability, easy functionalization, and broad color adjustability, and excellent charge carrier mobility. However, the effects of sulfur di-oxidation and side alkyl chains on the absorption and fluorescence of oligothiophene are still not well understood. In this article, we have applied density functional theory (DFT) and time-dependent DFT (TDDFT) to study a series of quinquethiophene compounds functionalized with S,S-dioxide and side alkyl chains, which were experimentally synthesized. Through benchmark calculations, we have found a reliable computational method, and successfully reproduced experimental UV-Vis absorption and fluorescence emission spectra well. Furthermore, the calculated reorganization energy of these molecules could explain the energy differences between absorption and emission spectra. Last but not lease, we also have calculated the fluorescence quantum yield efficiency (& curren;fl) of two compounds with good planarity in this series, and the trend of calculated values is consistent with experiment. Our work gives an insight to the effects of sulfur di-oxidation and side chain engineering on absorption and fluorescence of oligothiophene.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available