[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.
Citation
Woidy , P , Buehl , M & Kraus , F 2015 , ' [UO 2 (NH 3 ) 5 ]Br 2 ∙ NH 3 : synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations ' , Dalton Transactions , vol. 44 , no. 16 , pp. 7332-7337 . https://doi.org/10.1039/C5DT00180C
Publication
Dalton Transactions
Status
Peer reviewed
ISSN
1477-9226Type
Journal article
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