The research group of Carles Bo publishes ICIQ’s first paper in the prestigious journal Chem.
Scientists at ICIQ and Oregon State University, US, created a new method to prepare chromium polyoxocations. Metal-oxo clusters are commonly isolated from water with ligands to prevent the precipitation of hydroxides. However, unligated clusters are important for both mechanistic studies and applications. Researchers elucidated a new process to yield an unligated Zn, Cr, Al polyoxocation.
Molecular electrostatic potential mapped onto electron density of Zn(CrAl)12. Red areas are more nucleophilic.
Carles Bo, group leader at ICIQ, led the team that carried out the computational studies. These numerical experiments considered all combinations, almost a thousand distinct structures, to explain the apparent disorder of the crystallographic sites and what conditions favour the formation of metallic clusters.
These findings will contribute to expand the understanding of crystallization of metal-oxide clusters and polycations. Such structures are key to many natural phenomena –photosynthesis, mineral growth– and industrial processes in material science.
Crystallizing elusive chromium polycations.
W. Wang, L.B. Fullmer, N.A.G. Bandeira, S. Goberna-Ferrón, L.N. Zakharov, C. Bo, D.A. Keszler and M. Nyman.
Chem, 2016, DOI: 10.1016/j.chempr.2016.11.006