Structure and piezochromism of pyrene-1-carbaldehyde at high pressure.
Acta Crystallogr B Struct Sci Cryst Eng Mater
; 75(Pt 3): 343-353, 2019 Jun 01.
Article
em En
| MEDLINE
| ID: mdl-32830656
ABSTRACT
The crystal structure of pyrene-1-carbaldehyde (PA), a model polyaromatic hydrocarbon, highly luminescent in the solid state and crystallizing in the triclinic system, has been re-determined at several pressures ranging from atmospheric up to 3â
GPa using a diamond anvil cell. A `multi-crystal' approach was used in crystal structure determination, significantly improving completeness of X-ray diffraction data attainable for such a low-symmetry system. The crystal structure consists of infinite π-stacks of PA molecules with discernible dimers, which resemble aggregates formed by pyrene derivatives in solution as well as in the solid state. A series of measurements showed that the average inter-planar distance between individual molecules within π-stacks decreases with pressure in the investigated range. This results in piezochromic properties of PA a significant sample color change as well as a red-shift of fluorescence with pressure, as studied with UV-vis spectroscopy. Periodic DFT calculations allowed us to relate the variations in the crystal structure with pressure to the changes in the electronic structure of this material.
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01-internacional
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MEDLINE
Idioma:
En
Revista:
Acta Crystallogr B Struct Sci Cryst Eng Mater
Ano de publicação:
2019
Tipo de documento:
Article