Experimental and computational materials chemistry 1200-SZD-ECMCH

The course is aimed at highlighting the latest developments in materials chemistry, including aspects of solid-state synthesis, experimental characterization and computational modelling, while demonstrating the increasing synergy of experimental and computational studies in modern materials design.

The course will be divided into two sections, focusing on experimental and computational chemistry, respectively.

Topics included:
1) Experimental chemistry:
1.1) Molecular crystalline materials. The relationships between crystal packing and physico-chemical properties. Crystal engineering as a method for new crystalline solids with pre-defined properties. Diverse examples from pharmaceutical crystal form screening and photo-reactive materials will be discussed.
1.2) Metal-organic frameworks (MOFs) as materials with diverse structural applications including gas storage and separation, water harvesting, sensors, photocatalysis and energetic materials. Reasons for such diversity of functional applications will be discussed, and methods for navigating the structural and functional space, particularly iso-reticular chemistry will be described.
1.3) Experimental characterization of materials: structure analysis with diffraction methods (single crystal- and powder X-ray diffraction, electron diffraction), solid-state NMR, thermal methods.
1.4) Mechanochemical solid-state synthesis as an emerging alternative to solution-based chemistry. Mechanochemistry, as a collection of methods to drive reactions under mechanical impact, has been shown to offer rapid, high yield transformations with reduced chemical waste and energy cost. Main types of mechanochemistry, including ball-milling, twin-screw extrusion and resonant-acoustic mixing (RAM) will be discussed, and their use in the synthesis of molecular crystals, MOFs and organic compounds will be described. Finally, the use of physical characterization methods to monitor the course of mechanochemical transformations and study reaction mechanisms (in situ mechanochemistry) will be discussed.
2) Computational chemistry:
2.1) Crystal structure prediction (CSP) as a method to computationally explore the structures that a given molecule(s) may adopt. The use of CSP in designing new pharmaceutical crystal forms, porous molecular solids and MOFs will be given.
2.2) Theoretical prediction of solid state reactivity, the use of computational methods to design mechanochemical experiments and anticipate which reactions are likely to occur under experimental conditions.
2.3) Computational spectroscopy: modelling of solid-state luminescence, vibrational and NMR spectra as an aid for interpretation of experimental spectra and using spectroscopy for reaction monitoring.

The ultimate aim is to demonstrate that the experimental and computational materials chemistry are tightly linked, and the best possible outcomes in modern materials research can be achieved when both approaches are used in synergy.