Combined He I/He II photoelectron spectroscopic and Hartree-Fock-Slater investigation of electronic structure and bonding in uranium hexamethoxide

Journal Article · Wed Apr 09 04:00:00 EST 1986 · Inorg. Chem.; (United States)

DOI:https://doi.org/10.1021/ic00228a037· OSTI ID:5681457

Bursten, B E; Casarin, M; Ellis, D E; Fragala, I; Marks, T J

The electronic structure of the uranium(VI) alkoxide U(OCH/sub 3/)/sub 6/ has been investigated by using a combination of He I/He II photoelectron spectroscopy and discrete variational (DV) X..cap alpha.. molecular orbital calculations. Good agreement is obtained between the experimental and calculated ionization energies. It is found that the low ionization energy features of the photoelectron spectra are due to varying degrees of donation of the oxygen lone pairs to the empty orbitals on the uranium atom and to the reduction of the molecular symmetry to C/sub i/ via bending of the U-O-C linkages. The methyl groups act as both sigma and ..pi.. donors to the oxygen 2p orbitals, increasing the overall donor strength of the alkoxide ligands.

• Research Organization: Northwestern Univ., Evanston, IL
• OSTI ID: 5681457
• Journal Information: Inorg. Chem.; (United States), Journal Name: Inorg. Chem.; (United States) Vol. 25:8; ISSN INOCA
• Country of Publication: United States
• Language: English

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400702* -- Radiochemistry & Nuclear Chemistry-- Properties of Radioactive Materials
ACTINIDE COMPOUNDS
ALKOXIDES
DATA
ELECTRON SPECTROSCOPY
ELECTRONIC STRUCTURE
EXPERIMENTAL DATA
HARTREE-FOCK METHOD
INFORMATION
MOLECULAR STRUCTURE
NUMERICAL DATA
PHOTOELECTRON SPECTROSCOPY
SPECTROSCOPY
URANIUM COMPOUNDS