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

B. E. Bursten, M. Casarin, D. E. Ellis, I. Fragalà, Tobin J Marks

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Abstract

The electronic structure of the uranium(VI) alkoxide U(OCH3)6 has been investigated by using a combination of He I/He II photoelectron spectroscopy and discrete variational (DV) Xα 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 Ci- via bending of the U-O-C linkages. The methyl groups act as both σand π donors to the oxygen 2p orbitals, increasing the overall donor strength of the alkoxide ligands.

Original languageEnglish
Pages (from-to)1257-1261
Number of pages5
JournalInorganic Chemistry
Volume25
Issue number8
Publication statusPublished - 1986

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Uranium
Ionization potential
alkoxides
Photoelectrons
uranium
Electronic structure
photoelectrons
Oxygen
electronic structure
ionization
orbitals
Orbital calculations
oxygen
Molecular orbitals
Photoelectron spectroscopy
linkages
molecular orbitals
photoelectron spectroscopy
Ligands
Atoms

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Combined He I/He II photoelectron spectroscopic and Hartree-Fock-Slater investigation of electronic structure and bonding in uranium hexamethoxide. / Bursten, B. E.; Casarin, M.; Ellis, D. E.; Fragalà, I.; Marks, Tobin J.

In: Inorganic Chemistry, Vol. 25, No. 8, 1986, p. 1257-1261.

Research output: Contribution to journalArticle

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AU - Fragalà, I.

AU - Marks, Tobin J

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AB - The electronic structure of the uranium(VI) alkoxide U(OCH3)6 has been investigated by using a combination of He I/He II photoelectron spectroscopy and discrete variational (DV) Xα 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 Ci- via bending of the U-O-C linkages. The methyl groups act as both σand π donors to the oxygen 2p orbitals, increasing the overall donor strength of the alkoxide ligands.

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