At a first glance, it is seems clear that the magnetic properties of a material are determined by the absence, presence, quantity, and interaction of unpaired electrons. However, the design of a molecule-based material with predictable magnetic properties relies on more than just the elements, oxidation states, and molecular architecture: it relies on the supramolecular structure and the multitude weak interactions between molecules. Seemingly small changes in intermolecular contacts can result in dramatic differences in magnetic properties. Understanding and, ultimately, predicting the crystal packing of paramagnetic species is of value in the search for new materials for quantum computing, data storage, magnetic sensors, and other technological advances.<br/>            Herein, we discuss a variety of examples of molecular and supramolecular structures based on thiazyl radicals that we synthesize and characterize in our lab. We discuss how both qualitative and quantitative computational analysis can be used to understand their magnetic properties. We show results of periodic-boundary and finite-molecule calculations as a means of rationalizing crystal packing, providing a step toward structure and property prediction.

How magnetic properties depend on supramolecular structure

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ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.