Quantum chemical calculations predict the diphenyl diuranium compound [PhUUPh] to have a stable 1Ag ground state

Giovanni La Macchia, Marcin Brynda, Laura Gagliardi

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

(Figure Presented) Nice to see U2! The [PhUUPh] molecule (see picture; U pink, C gray, H white) has been studied by multiconfigurational quantum chemical methods. It was found that a quintuple bond is formed between the two uranium atoms with a U-U bond length of 2.29 Å. The phenyl ligand was used to mimic a bulky terphenyl ligand, which could be a promising candidate for the stabilization of multiply bonded uranium compounds.

Original languageEnglish (US)
Pages (from-to)6210-6213
Number of pages4
JournalAngewandte Chemie - International Edition
Volume45
Issue number37
DOIs
StatePublished - Sep 18 2006

Keywords

  • Density functional calculations
  • Metal-metal interactions
  • Multiple bonds
  • Structure elucidation
  • Uranium

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