Crystal phase dynamics group

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Team leader: dr hab. Anna Makal

Team leader’s e-mail address: am.makal@uw.edu.pl

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Brief description of the research topic:

Research profile:

Application of crystallographic methods to describe how macroscopic physicochemical properties of solid materials depend on their microscopic crystal structure: specifically molecular environment, degree of ordering, presence of modulations and other factors.

The methods include X-ray and neutron diffraction (single crystal and powder) under ambient and non-ambient conditions, Quantum Crystallography tools and periodic DFT calculations.

Current research activities: concentrate on model luminescent compounds such as pyrene derivatives and gold (I) complexes and how modification of their crystalline environment affects their luminescence by inducing color change, enhancing or quenching it. Investigation of the relationship between the crystal structure, electron density distribution and (photo)-physical properties of such materials is achieved by means of X-ray diffraction experiments performed both in-house and at the synchrotron facilities, UVvis spectroscopy and theoretical calculations.

Modifications of crystalline surroundings can be achieved by applying variable temperature or pressure on a crystal as well as by growing new polymorphs/solvates. Obtaining a broad spectrum of polymorphs and solvates of a given substrate means that we have to handle metastable or unstable crystal forms and often work with incomplete or otherwise challenging datasets. For instance, a vast majority of organic and metalorganic luminescent compounds crystallize in low-symmetry systems, which makes them particularly hard to handle at non-ambient conditions. Optimization of high pressure X-ray diffraction experiments for low symmetry systems and predicting attainable data completeness is one of our objectives.