Cove-Edged Hexa-peri-hexabenzo-bis-peri-octacene: Molecular Conformations and Amplified Spontaneous Emission.
Yanwei GuVictor Vega-MayoralSaül Garcia-OrritDieter SchollmeyerAkimitsu NaritaJuan Cabanillas-GonzálezZijie QiuKlaus MüllenPublished in: Angewandte Chemie (International ed. in English) (2022)
The bottom-up synthesis of an unprecedentedly large cove-edged nanographene, hexa-peri-hexabenzo-bis-peri-octacene (HBPO), is reported in this work. Chiral high-performance liquid chromatography and density functional theory (DFT) calculations revealed multiple conformations in solution. Two different molecular conformations, "waggling" and "butterfly", were found in crystals by X-ray crystallography, and the selectivity of conformations could be tuned by solvents. The optoelectronic properties of HBPO were investigated by UV/Vis absorption and fluorescence spectroscopies, cyclic voltammetry, and DFT calculations. The contorted geometry and branched alkyl groups suppress the aggregation of HBPO in solution, leading to a high fluorescence quantum yield of 79 %. The optical-gain properties were explored through transient absorption and amplified spontaneous emission spectroscopies, which enrich the choices of edge structures for potential applications in laser cavities.
Keyphrases
- density functional theory
- molecular dynamics
- ionic liquid
- high performance liquid chromatography
- single molecule
- high resolution
- mass spectrometry
- energy transfer
- room temperature
- solid state
- simultaneous determination
- solid phase extraction
- single cell
- computed tomography
- magnetic resonance
- capillary electrophoresis
- climate change
- brain injury
- ms ms
- monte carlo
- molecular dynamics simulations
- structural basis