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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.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.otherPURE: 175117989
dc.identifier.otherPURE UUID: 304329c1-36ca-447e-835c-724c273d3cec
dc.identifier.otherScopus: 84927729861
dc.identifier.otherORCID: /0000-0002-1095-7143/work/48131826
dc.identifier.urihttp://hdl.handle.net/10023/8421
dc.identifier.urihttp://www.rsc.org/suppdata/c5/dt/c5dt00180c/c5dt00180c1.pdfen
dc.identifier.urihttp://www.rsc.org/suppdata/c5/dt/c5dt00180c/c5dt00180c2.cifen
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.en
dc.language.isoeng
dc.relation.ispartofDalton Transactionsen
dc.rights© 2015 the Authors. This work is made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at http://dx.doi.org/10.1039/C5DT00180C.en
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.description.versionPostprinten
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.embargoedUntil16-03-20


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