Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives

dc.contributor.author Schoendorff, George
dc.contributor.author Windus, Theresa
dc.contributor.author de Jong, Wibe
dc.contributor.department Ames National Laboratory
dc.contributor.department Chemistry
dc.date 2018-02-17T09:52:26.000
dc.date.accessioned 2020-06-30T01:23:54Z
dc.date.available 2020-06-30T01:23:54Z
dc.date.copyright Thu Jan 01 00:00:00 UTC 2009
dc.date.issued 2009-07-01
dc.description.abstract <p>The coordination of nitrile (acetonitrile, propionitrile, and benzonitrile) and carbonyl (formaldehyde, acetaldehyde, and acetone) ligands to the uranyl dication (UO22+) has been examined using density functional theory (DFT) utilizing relativistic effective core potentials (RECPs). Complexes containing up to six ligands have been modeled in the gas phase for all ligands except formaldehyde, for which no minimum could be found. A comparison of relative binding energies indicates that 5-coordinate complexes are predominant, while 6-coordinate complexes involving propionitrile and acetone ligands might be possible. Additionally, the relative binding energy and the weakening of the uranyl bond is related to the size of the ligand, and in general, nitriles bind more strongly to uranyl than carbonyls.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of Physical Chemistry A</em> 113 (2009): 12525, doi:<a href="http://dx.doi.org/10.1021/jp9038623" target="_blank">10.1021/jp9038623</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/920/
dc.identifier.articleid 1921
dc.identifier.contextkey 7971815
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/920
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/15420
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/920/2009_Windus_DensityFunctional.pdf|||Sat Jan 15 02:30:00 UTC 2022
dc.source.uri 10.1021/jp9038623
dc.subject.disciplines Chemistry
dc.title Density Functional Studies on the Complexation and Spectroscopy of Uranyl Ligated with Acetonitrile and Acetone Derivatives
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 97c1485c-99ca-4fbe-969a-e970c6251814
relation.isOrgUnitOfPublication 25913818-6714-4be5-89a6-f70c8facdf7e
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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