Grant: Discovery Grants Program - Individual

Our research aims to apply the chemistry of metal ions with unpaired electrons to develop high spin molecules for quantum computing and catalysis applications. We present strategies for the preparation and characterization of high spin molecules comprising polynuclear clusters, single ion complexes and lanthanide metal organic frameworks (MOFs), all of which exhibit quantum phenomena that render them suitable as quantum bits or qubits, the processing elements in quantum computers. Practical implementation of highly coherent molecular spin qubits for challenging technological applications, such as quantum information processing or quantum sensing, requires precise organization of electronic qubit molecular components. In this work, the spatial control over qubit-qubit distances can be achieved by coordination chemistry approaches through careful choice of the molecular building blocks. A key component of our work is to make multifunctional systems where the high spin is combined with a second property (e.g., electronic, or optical) that can give rise to new phenomena or be used to read-out the magnetic properties of the proposed materials. Our research will reveal new insights into the unique properties of these compounds and provide a way forward to commercial applications. This is a very active field of research at the interface between chemistry, physics, and materials science. It will therefore provide excellent interdisciplinary training for HQP in the emerging field of quantum computing in which Canada is currently a global leader, with more than 20 quantum businesses now based in Canada and financial support from the Federal government towards building a national quantum strategy. We also plan to build on our recent discovery that NiII ions can catalyse the cyclization of organic nitriles with azide (N3-) ions under ambient conditions. This reaction belongs to the family of single-pot, synthetically facile reactions, commonly known as `click chemistry,' whose important contribution to chemistry was recognized by a Nobel Prize, awarded to three scientists in 2022. Although it has been established that ZnII and CuI ions catalyse azide/nitrile cycloadditions, the use of NiII ions as catalysts for these reactions remains largely unexplored. We will adopt a joint synthetic and computational approach to gain further insight into the roles these metal ions play in this family of click reactions. We will also optimise the reaction conditions and explore the scope and applications of this NiII catalysed reaction for assembling fragments into more complex structures. Such studies will have a major impact on several fields of chemistry that include catalysis, bioimaging, bioconjugation, drug discovery, nanoscience and medicinal chemistry. This work is collaborative and interdisciplinary so provides excellent opportunities for the training of HQP in synthetic organic/inorganic and computational chemistry.