DFT and CASPT2 analysis of polymetallic uranium nitride and oxide complexes: How theory can help when X-ray analysis is inadequate

Tanya K. Todorova, Laura Gagliardi, Justin R. Walensky, Kevin A. Miller, William J. Evans

Research output: Contribution to journalArticle

27 Scopus citations

Abstract

Recent studies of organouranium chemistry have provided unusual pairs of similar polymetallic molecules containing (N)3- and (O)2- ligands, namely [(C5Me5)U(μ-I)2] 33-N), 1, and [(C5Me5)U(μ-I) 2]33-O), 2, and chair and boat conformations of [(C5Me5)2U(μ-N)U(μ- N3)(C5Me5)2]4, 3. These compounds were analyzed by density functional theory and multiconfigurational quantum chemical studies to differentiate nitride versus oxide in molecules for which the crystallographic data were not definitive and to provide insight into the electronic structure and unique chemical bonding of these polymetallic compounds. Calculations were also performed on [(C5Me 5)2UN3(μ-N3)]3, 4, and [(C6F5)3BNU(N[Me]Ph)3], 5, for comparison with 1 and 3. On the basis of these results, the complex, [(C 5Me5)U(μ3-E)]8, 6, for which only low-quality X-ray crystallographic data are available, was analyzed to predict if E is nitride or oxide.

Original languageEnglish (US)
Pages (from-to)12397-12403
Number of pages7
JournalJournal of the American Chemical Society
Volume132
Issue number35
DOIs
StatePublished - Sep 8 2010

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