Identification of the Formal +2 Oxidation State of Neptunium: Synthesis and Structural Characterization of {NpII[C5H3(SiMe3)2]3}1.

Jing SuCory J WindorffEnrique R Batista William J Evans Andrew J GauntMichael T JanickeStosh A KozimorBrian L ScottDavid H Woen Ping Yang

Published in: Journal of the American Chemical Society (2018)

We report a new formal oxidation state for neptunium in a crystallographically characterizable molecular complex, namely Np2+ in [K(crypt)][NpIICp″3] [crypt = 2.2.2-cryptand, Cp″ = C5H3(SiMe3)2]. Density functional theory calculations indicate that the ground state electronic configuration of the Np2+ ion in the complex is 5f46d1.

Keyphrases

density functional theory
molecular dynamics
hydrogen peroxide
molecular dynamics simulations
nitric oxide