Pressure-Dependent Structural and Luminescence Properties of 1-(Pyren-1-yl)but-2-yn-1-one

Autor: Anna Makal, Joanna Krzeszczakowska, Roman Gajda
Jazyk: angličtina
Rok vydání: 2019
Předmět:
Zdroj: Molecules, Vol 24, Iss 6, p 1107 (2019)
Druh dokumentu: article
ISSN: 1420-3049
24061107
DOI: 10.3390/molecules24061107
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 π -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 π -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 .
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