Hybrid POMs: where are the electrons? Alexander J. Kibler 1 , Nicole Tsang 1 , Stephen P. Argent 2 , Max Winslow 3 , Hon Wai Lam 2 , David Robinson 3 , Graham N. Newton 1 1 The GSK Carbon Neutral Laboratories for Sustainable Chemistry, School of Chemistry, University of Nottingham, Jubilee Campus, Nottingham, NG7 2TU, UK, 2 School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD, UK, 3 Department of Chemistry and Forensics, Nottingham Trent University, Clifton Lane, Nottingham, NG11 8NS, UK Polyoxometallates (POMs) are a class of photocatalysts with a cage-like structure, with excellent photosensitivity and solubility. Due to their structure, typically containing group 5 and 6 metals in their highest oxidation state, they are able to undergo multi-electron redox processes and are highly reversible. Formation of hybrid POMs, introducing a covalent link to an organic moiety, has emerged in recent years as a powerful tool for the modulation of their physical and chemical properties. In this work, we use quantum chemical calculations to understand the electronic structure of a series of hybrid POMs (along with our experimental collaborator, G. Newton) to understand how the organic functionalisation affects the physical and chemical properties of the hybrid POMs. 1,2 In addition, we have also explored substitution of tungsten atoms with other transition metals to form multi-metal hybrid inorganic-organic POMs. 1,2 We have also explored the electronic structure of the bridging regions of hybrid POMs to correctly interpret NMR and other experimental data. References 1. S. S. Amin, J. M. Cameron, M. Winslow, E. S. Davies, S. P. Argent, D. Robinson and G. N. Newton, “A mixed-addenda Mo/W organofunctionalized hybrid polyoxometalate”, Eur. J. Inorg. Chem. 2022 , e202200019. 2. A. Kibler, N. Tsang, M. Winslow, S. Argent, H. W. Lam, D. Robinson, G. N. Newton, “The Electronic Structure and Photoactivity of Organoarsenic Hybrid Polyoxometalates”, Inorg. Chem. 2023 , in press.
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