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dc.contributor.authorWoidy, Patrick
dc.contributor.authorBuehl, Michael
dc.contributor.authorKraus, Florian
dc.date.accessioned2016-03-16T00:00:52Z
dc.date.available2016-03-16T00:00:52Z
dc.date.issued2015-04-28
dc.identifier175117989
dc.identifier304329c1-36ca-447e-835c-724c273d3cec
dc.identifier000352784000031
dc.identifier84927729861
dc.identifier.citationWoidy , 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/C5DT00180Cen
dc.identifier.issn1477-9226
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131826
dc.identifier.urihttps://hdl.handle.net/10023/8421
dc.description.abstractPentaammine 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.
dc.format.extent736456
dc.language.isoeng
dc.relation.ispartofDalton Transactionsen
dc.subjectQD Chemistryen
dc.subjectNDASen
dc.subject.lccQDen
dc.title[UO2(NH3)5]Br2 ∙ NH3 : synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulationsen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.identifier.doihttps://doi.org/10.1039/C5DT00180C
dc.description.statusPeer revieweden
dc.date.embargoedUntil2016-03-16
dc.identifier.urlhttp://www.rsc.org/suppdata/c5/dt/c5dt00180c/c5dt00180c1.pdfen
dc.identifier.urlhttp://www.rsc.org/suppdata/c5/dt/c5dt00180c/c5dt00180c2.cifen


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