Spectroscopic and Electronic Structure Studies of Molecular Electron Transport and Excited State Processes

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In this project, funded by the Chemical Structure, Dynamics and Mechanisms-B Program of the Chemistry Division, Professor Martin L. Kirk of the Department of Chemistry and Chemical Biology at the University of New Mexico is developing and studying new molecular electron donor-acceptor systems. These novel systems will enhance our knowledge and understanding of the emerging field of molecular electronics and develop new insights into technologically-relevant processes that occur in solar energy conversion devices, optoelectronics, photochemistry, and photonics. The long-term goal of this research is to understand how molecular design principles can be used to affect molecular electron transport and excited state lifetimes and processes. The project is interdisciplinary and involves organic and inorganic chemistry concepts that are interrelated with physics and materials chemistry. This research team is located at a Hispanic Serving and Minority Serving Institute and thus, the research activities include broad participation by underrepresented minority students. Professor Kirk and his team advance discovery and understanding while promoting teaching, training and learning by engaging undergraduate and high school students in research projects through their relationships with international universities, the Albuquerque Academy, and New Mexico Tech. Professor Kirk gives public lectures at New Mexico museums,, co-organizes a Telluride Science Research Center meeting (Molecules and Mechanisms for Quantum Information Processing), and give lectures to the general public (Energy Prospects for New Mexico) and to undergraduates (The Molecular Highway: How Molecules Direct Electron Traffic). Potential benefits to society result include advances in quantum device technologies.Donor-Acceptor systems provide a convenient platform to address technologically-relevant questions in molecular electronics and excited state processes. The donor-acceptor molecules that are studied possess novel electronic structures that define their ground state properties and excited state photophysics. In this project, chemical synthesis and spectroscopic approaches are augmented by theory and computations to understand the interrelationships between molecular and more complex, extended systems. The project goals focus on using well designed donor-acceptor molecules, including magnetic exchange coupled Donor-Bridge-Acceptor biradical systems, to bridge critical knowledge gaps and explore the relationship between computed molecular conductance values and experimental spectroscopic and magnetic data. Such experiments may provide new insight into single-molecule conductance and molecular rectification. The project also tackles vibronic spin-orbit coupling and anisotropic covalency contributions to excited state lifetimes; and the complexity of multiple pairwise spin exchange interactions in electronic excited states.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.