Electronic Structure Studies of Magnetic Donor-Acceptor Biradical Systems Related to Molecular Electronics

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This award in the Inorganic, Bioinorganic and Organometallic Chemistry program supports research by Professor Martin L. Kirk at the University of New Mexico to study the electronic structure of donor-acceptor (D-A) and D-bridge-A biradicals related to molecular electronic applications through a combined spectroscopic and magnetic approach. The D-A systems are ground state analogues of the charge separated state generated in photoinduced electron transfer processes, and have direct relevance to various magnetic electron transport conduits, including molecular rectifiers and spintronic devices. The focus is on the use of D-A biradicals to facilitate strong donor-acceptor electronic coupling and ferromagnetic exchange interactions. The primary goals are to: (1) understand excited state contributions to the electronic structure of donor-acceptor biradicals, (2) determine the magnitude of Hab as a function of the bridge fragment, and evaluate the potential of D-A biradicals as key components in PET, molecular electron transport, and molecular recification systems, and (3) probe the degree of valence delocalization in high-spin, mixed-valent, valence tautomeric metalloorganic systems. These systems possess mixed-valent ligands, display intervalent ligand-to-ligand charge transfer transitions, and will provide a fundamental understanding of highly efficient, long-range electron transfer phenomena in metallo-organic conduits. The goals and objectives of this proposal will contribute to a more detailed understanding of complex D-A bonding interactions, which should aid in the design of multifunctional supramolecular systems that may function as vital components in magnetic, photoactive, conducting, electroactive, switchable, and spintronic devices. UNM represents a wide cross-section of cultures and backgrounds, with minority enrollment representing 49.3% of the student body. The Inorganic Cluster at UNM has recruited and retained a proportionately high degree of minority and under-represented students. The combination of spectroscopy, magnetism, synthesis, and theory provide a fertile learning and training experience for undergraduates, graduates, and postdoctorals. Interactions with Los Alamos (LANL) enhances the learning and training potential by exposing students to specialized facilities and an alternative research environment.