Issue 16, 2015

[UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations

Abstract

Pentaammine dioxido uranium(VI) dibromide ammonia (1/1), [UO2(NH3)5]Br2·NH3, was synthesized in the form of yellow crystals by the reaction of uranyl bromide, UO2Br2, with dry liquid ammonia. The compound crystallizes orthorhombic in space group Cmcm and is isotypic to [UO2(NH3)5]Cl2·NH3 with a = 13.2499(2), b = 10.5536(1), c = 8.9126(1) Å, V = 1246.29(3) Å3 and Z = 4 at 123 K. The UO22+ cation is coordinated by five ammine ligands and the coordination polyhedron can be best described as pentagonal bipyramid. Car–Parrinello molecular dynamics simulations are reported for [UO2(NH3)5]2+ in the gas phase and in liquid NH3 solution (using the BLYP density functional). According to free-energy simulations, solvation by ammonia has only a small effect on the uranyl–NH3 bond strength.

Graphical abstract: [UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations

Supplementary files

Article information

Article type
Paper
Submitted
14 Jan 2015
Accepted
16 Mar 2015
First published
16 Mar 2015

Dalton Trans., 2015,44, 7332-7337

Author version available

[UO2(NH3)5]Br2·NH3: synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations

P. Woidy, M. Bühl and F. Kraus, Dalton Trans., 2015, 44, 7332 DOI: 10.1039/C5DT00180C

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