The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study
5 July 2012
Claire V. J. Skipper, Ahmad Hamaed, David M. Antonelli and Nikolas Kaltsoyannis
Dalton Trans., 2012,41, 8515-8523
Published article in Dalton Transactions.
A hydrazine-based hydrogen storage material featuring Cr(II) binding sites is studied computationally. The metal centres are found to bind H2 via the synergic Kubas interaction, as evidenced by molecular orbital and Atoms-in-Molecules analyses. Extension to other first row transition metals suggests that future experimental efforts are best focused on the earliest 3d metals.
Dalton Transactions online: