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Depositordc.contributorArnold, Polly
Funderdc.contributor.otherEPSRC - Engineering and Physical Sciences Research Councilen_UK
Data Creatordc.creatorArnold, Polly L
Date Accessioneddc.date.accessioned2015-05-01T10:24:30Z
Date Availabledc.date.available2015-05-01T10:24:30Z
Citationdc.identifier.citationArnold, PL. (2015). Characterizing pressure-induced uranium C-H agostic bonds, [dataset]. University of Edinburgh. https://doi.org/10.7488/ds/235.en
Persistent Identifierdc.identifier.urihttp://hdl.handle.net/10283/756
Persistent Identifierdc.identifier.urihttps://doi.org/10.7488/ds/235
Dataset Description (abstract)dc.description.abstractUnder pressure: The diuranium(III) compound [UN''2]2(μ-η6:η6-C6H6) (N''=N(SiMe3)2) has been studied using variable, high-pressure single-crystal X-ray crystallography, and density functional quantum chemistry. In this compound, the low-coordinate metal cations are coupled through π- and δ-symmetric arene overlap and show close metal<C->CH contacts with the flexible methyl CH groups of the sterically encumbered amido ligands. The metal-metal separation decreases with increasing pressure, but the most significant structural changes are to the close contacts between different ligand CH bonds and the U centers. Although X-ray crystallographic software suggests agostic-type interactions between the U and ligand peripheral CH groups, QTAIM (quantum theory of atoms-in-molecules) computational analysis suggests that there is no such interaction at ambient pressure. However, at the highest pressure studied (3.2 GPa), interactions with the U centers, assigned as agostic, are evidenced by QTAIM.en_UK
Dataset Description (TOC)dc.description.tableofcontentsMost of the files in this dataset are in .cif format, reflecting the Crystallographic Information Framework which is a standard documented and maintained by the International Union of Crystallography – see http://www.iucr.org/resources/cif .
Languagedc.language.isoengen_UK
Publisherdc.publisherUniversity of Edinburghen_UK
Relation (Is Referenced By)dc.relation.isreferencedbyhttps://doi.org/10.1002/anie.201411250en_UK
Relation (Is Referenced By)dc.relation.isreferencedbyCharacterizing pressure-induced uranium C-H agostic bonds. P. L. Arnold, A. Prescimone, J. H. Farnaby, S. M. Mansell, S. Parsons, N. Kaltsoyannis, Angew. Chem. Int. Ed., 2015, doi:10.1002/anie.201411250.
Rightsdc.rightsCreative Commons Attribution 4.0 International Public Licenseen
Subject Classificationdc.subject.classificationPhysical Sciences::Chemistryen_UK
Titledc.titleCharacterizing pressure-induced uranium C-H agostic bondsen_UK
Typedc.typedataseten_UK

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