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

Dalton Transactions : an International Journal of Inorganic Chemistry
Patrick WoidyFlorian Kraus

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) Å(3) and Z = 4 at 123 K. The UO2(2+) 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.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Nov 25, 1985·Physical Review Letters·R Car, M Parrinello
Nov 7, 2002·Journal of the American Chemical Society·Ivaylo Ivanov, Michael L Klein
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Sep 30, 2005·Journal of the American Chemical Society·Michael BühlGeorges Wipff
Oct 13, 2005·Journal of the American Chemical Society·Daniel HagbergLaura Gagliardi
Jan 20, 2006·The Journal of Physical Chemistry. a·Michael J Van StipdonkGary S Groenewold
Apr 28, 2007·The Journal of Physical Chemistry. a·Robert G Denning
Jan 1, 2008·The Journal of Physical Chemistry. a·Gary S GroenewoldWibe A de Jong
Apr 2, 2008·The Journal of Chemical Physics·Patrick NicholsWibe de Jong
Jul 9, 2009·Chemistry : a European Journal·Florian Kraus, Sebastian A Baer
Jul 18, 2009·The Journal of Physical Chemistry. a·Robert J FrickBernd M Rode
Sep 2, 2009·Accounts of Chemical Research·Georg Schreckenbach, Grigory A Shamov
Dec 31, 2009·The Journal of Physical Chemistry. a·Samuel O Odoh, Georg Schreckenbach
Sep 9, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Michael Bühl, Ingmar Grenthe
Oct 1, 2011·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Michael Bühl, Georges Wipff
Jan 12, 2012·Inorganic Chemistry·Michael BühlGeorges Wipff
Feb 2, 2013·Chemical Reviews·Marcus AltmaierThomas Fanghänel
Dec 7, 2013·Dalton Transactions : an International Journal of Inorganic Chemistry·Michael BühlGeorges Wipff

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Citations

Aug 31, 2018·Chemical Communications : Chem Comm·Nicolas SieffertMichael Bühl
Dec 17, 2016·Acta Crystallographica. Section E, Crystallographic Communications·Patrick Woidy, Florian Kraus

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