Electron Delocalization in Linear Heterotrimetallic Compounds

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With the support of the Chemical Synthesis program in the Division of Chemistry, Professor John F. Berry of the University of Wisconsin – Madison will study how stringing three metal atoms together alters the electronic structures of these model molecular wires. The supported work includes synthesis of molecule-scale wire-like compounds that contain metal-metal bonds between similar or different metal atoms. Measurement of physical properties and computational analyses will allow for an assessment of the ability of these molecules to transport charge through these metal-metal bonds. These and related studies are important for advancing toward goals in the field of quantum computing, as they provide new opportunities for us to learn how to control spins and charge flow through synthetic molecule-scale devices. Collaborative projects with researchers in the US as well as in Italy will be pursued. The team will design and play leadership roles in science communication initiatives, presentations that highlight connections between arts and science, outreach efforts aimed at broadening participation in science by underrepresented groups, and other service- or education-related projects. The proposed work thus has the potential to broadly impact the discipline of inorganic chemistry and the field of chemistry as a whole, and has implications in areas of physics, electrical engineering, and computer science.The specific goals of this research project are to develop synthetic methods that allow for the fine control of the axial and equatorial ligands that support heterotrimetallic extended metal atom chains, as well as the metal atom identities and types of metal-metal interactions. Control over the axial linking groups will allow for these molecules to be effectively integrated into molecular circuitry so that charge transport measurements can be made. Expansion of the types of metal atoms included in these heterometallic molecules from first- and second-row transition elements (e.g., nickel and molybdenum) to lanthanide and main group elements is a major goal. Modification of the equatorial ligands as well as metal identities should allow for the filled orbital energy levels (the molecular analog of the “Fermi” level in metals) to be tuned. The Berry research team anticipates that it will be possible to access new molecules having carboxylate-derived axial ligands that will help us to test linking group effects in molecular conductivity measurements. Discovery of new types of metal-metal interactions has the potential to uncover molecular diode-like behavior, and multidimensional spectroscopy measurements are designed to provide insight into the coupling between low-energy metal-metal vibrations within the chain and electron transfer.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.