Abstract
The crystal structure of 1-(pyren-1-yl)but-2-yn-1-one (, 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 at non-ambient pressures has also been investigated. The crystal structure consists of infinite -stacks of anti-parallel 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 -stacks decreases with pressure in the investigated range. This results in piezochromic properties of : 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 .
Highlights
Polycyclic Aromatic Hydrocarbons (PAHs) are objects of interest due to their potential use in optoelectronics [1]
In order to have a reference for the high-pressure studies, the structure was re-determined at room temperature and ambient pressure
A series of short single-crystal X-ray diffraction experiments was conducted in order to ensure that no phase transitions took place between room temperature and 100 K
Summary
Polycyclic Aromatic Hydrocarbons (PAHs) are objects of interest due to their potential use in optoelectronics [1]. Pyrene derivatives show several interesting applications as electronic components [2,3], charge transfer materials [4], or luminescent biomarkers [5,6]. As a rule, these compounds show high sensitivity to the environment [7,8,9], manifested for instance in their varying spectroscopic properties in different solvents or when attached to biological macromolecules. There are cases where certain modes of aggregation in the solid state enhanced the luminescence of such compounds [11,15]
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