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[UO2(NH3)5]Br2 ∙ NH3 : synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations
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dc.contributor.author | Woidy, Patrick | |
dc.contributor.author | Buehl, Michael | |
dc.contributor.author | Kraus, Florian | |
dc.date.accessioned | 2016-03-16T00:00:52Z | |
dc.date.available | 2016-03-16T00:00:52Z | |
dc.date.issued | 2015-04-28 | |
dc.identifier.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 | en |
dc.identifier.issn | 1477-9226 | |
dc.identifier.other | PURE: 175117989 | |
dc.identifier.other | PURE UUID: 304329c1-36ca-447e-835c-724c273d3cec | |
dc.identifier.other | ORCID: /0000-0002-1095-7143/work/48131826 | |
dc.identifier.other | WOS: 000352784000031 | |
dc.identifier.other | Scopus: 84927729861 | |
dc.identifier.uri | https://hdl.handle.net/10023/8421 | |
dc.description.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. | |
dc.language.iso | eng | |
dc.relation.ispartof | Dalton Transactions | en |
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.subject | QD Chemistry | en |
dc.subject | NDAS | en |
dc.subject.lcc | QD | en |
dc.title | [UO2(NH3)5]Br2 ∙ NH3 : synthesis, crystal structure, and speciation in liquid ammonia solution by first-principles molecular dynamics simulations | en |
dc.type | Journal article | en |
dc.description.version | Postprint | en |
dc.contributor.institution | University of St Andrews. School of Chemistry | en |
dc.contributor.institution | University of St Andrews. EaSTCHEM | en |
dc.identifier.doi | https://doi.org/10.1039/C5DT00180C | |
dc.description.status | Peer reviewed | en |
dc.date.embargoedUntil | 2016-03-16 | |
dc.identifier.url | http://www.rsc.org/suppdata/c5/dt/c5dt00180c/c5dt00180c1.pdf | en |
dc.identifier.url | http://www.rsc.org/suppdata/c5/dt/c5dt00180c/c5dt00180c2.cif | en |
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