Polyoxovanadate-alkoxide (POV-alkoxide) clusters are a class of electroactive species with redox properties that can be tuned via heterometallic functionalization during their synthesis. However, their formation mechanism and structure-redox relationships remain largely unknown, thus limiting the rational design of new clusters with the desired redox properties. Here, we present a computational study on the nucleation pathways of two POV-alkoxides, one containing only vanadium centers, [(VV6-nVIVnO6)(O)(O-CH3)12](4-n)+ and another including an heterometallic iron [(VV5-nVIVnO5)(OCH3)12(O)(FeIII Cl)] (3-n)+. We also studied the structure-redox relationships in the redox profiles of POV-alkoxides functionalized with one or more early first row transition metals. These studies will bring us closer to understanding the structure-redox relationships of POV-alkoxides and identifying new synthetic targets with improved redox properties.

Nucleation mechanisms and redox profiles of polyoxovanadate-alkoxides clusters

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