Pressure-Dependent Structural and Luminescence Properties of 1-(Pyren-1-yl)but-2-yn-1-one
| Autor: | Joanna Krzeszczakowska, Roman Gajda, Anna Makal |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
π-stacking
Models Molecular Materials science high-pressure Luminescence Pharmaceutical Science Crystal structure Diamond anvil cell Article Analytical Chemistry lcsh:QD241-441 chemistry.chemical_compound lcsh:Organic chemistry Drug Discovery Bathochromic shift polynuclear aromatic hydrocarbon Pressure Molecule Physical and Theoretical Chemistry Polycyclic Aromatic Hydrocarbons Pyrenes Molecular Structure intermolecular interaction energy Organic Chemistry Fluorescence X-ray structure determination Crystallography TheoryofComputation_MATHEMATICALLOGICANDFORMALLANGUAGES chemistry diamond anvil cell Chemistry (miscellaneous) Molecular Medicine Pyrene Dispersion (chemistry) |
| Zdroj: | Molecules Molecules, Vol 24, Iss 6, p 1107 (2019) Volume 24 Issue 6 |
| ISSN: | 1420-3049 |
| Popis: | The crystal structure of 1-(pyren-1-yl)but-2-yn-1-one ( 1 a , a polynuclear aromatic hydrocarbon displaying enhanced luminescence in the solid state, has been re-determined at several pressures ranging from atmospheric up to 3 GPa using a Diamond Anvil Cell (DAC). These experiments were augmented by periodic DFT calculations at pressures up to 4.4 GPa. UV-Vis fluorescence of 1 a at non-ambient pressures has also been investigated. The crystal structure consists of infinite &pi stacks of anti-parallel 1 a molecules with discernible dimers, which may exemplify aggregates formed by pyrene derivatives in solution and thin films, and is predominantly stabilized by dispersion. The average inter-planar distance between individual molecules within &pi stacks decreases with pressure in the investigated range. This results in piezochromic properties of 1 a : a red-shift of sample color, as well as a bathochromic shift of fluorescence with pressure (by ca. 100 nm at 3.5 GPa). Two-component fluorescence spectra support the hypothesis that at least two types of excimers are involved in the electronic excitation processes in crystalline 1 a . |
| Databáze: | OpenAIRE |
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