title: Theoretical studies of organometallic complexes of uranium involving nitrogen ligands using density functional approaches.
abstract: Density functional calculations are used to investigate the structure and bonding in several unusual cyclopentadienyl complexes of uranium with nitrogen-containing ligands. The U(VI) imido complex Cp2U(NPh)2 and the U(IV) amido complex Cp2(NHPh)2 are examined and the important orbitals involved in the U-N bonds are analyzed. The recently synthesized 22-electron U(IV) hydrazonato complex U(IV) Cp*2U(Me-N-N=CR2)2 is explored from the standpoint of an expanded valence shell, and the differences between the structures and thermochemistries of U(IV) and Zr(IV) complexes are probed.
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Mail Stop B268, Los Alamos, NM 87545, USA. pjhay@lanl.gov
authors.forename: P Jeffrey
authors.initials: PJ
authors.lastname: Hay