RUI: Towards a Better Understanding of Polyradical Electronic Structure: Harnessing Organic Building Blocks for the Design of Molecular Magnets

University Of Richmond, Richmond VA

Investigators

Abstract

In this RUI project, funded by the Chemical Mechanism, Function, and Properties Program of the Chemistry Division, Professor Carol Parish of the Department of Chemistry at the University of Richmond will develop models to better understand the fundamental behavior of non-metallic molecule-based magnets. Magnetic materials are critically important in the development and manufacture of devices for navigation, imaging, sensing, recording and geolocation. Magnets are widely used in applications ranging from electric motors, to hard drive data storage, to sound and video recording, to medical imaging. The most common magnets in use today are metal alloys that extend across large, extended lattices. These conventional magnets are rigid, bulky and heavy. Magnets formed from organic materials are extremely flexible, malleable and lightweight; however, they are less well understood. This project will harness Professor Parish’s expertise in the proper characterization of molecules with unpaired electrons to design better materials for magnetic applications. The research will address three major questions in materials science: (1) How do remarkable properties of matter emerge from complex relationships at the atomic, magnetic, and electronic level? (2) How do we control material processes at the level of electrons? (3) How do we design revolutionary new forms of matter with tailored properties? The project is highly interdisciplinary, utilizing concepts from physical, materials and organic chemistry, and will provide an ideal environment in which to educate and train the next generation of scientists. The project team will use highly correlated, multireference methods to characterize the ground and excited states of a variety of di and polyradical molecules that serve as models for the development of molecular magnets. Professor Parish and her research group will characterize the electronic structure and magnetic properties of these polyradicals, and use this data, along with magnetic properties obtained from experimental measurements, to develop a predictive model for molecular magnetism in organic polyradicals. The results from these studies will provide fundamental information to support the design of organic magnets that will be more flexible and lighter than conventional metal-based magnets with a smaller, less toxic environmental footprint. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.