Bowmaker GA, Görling A, Häberlen O, Rösch N (1992)
Publication Type: Journal article, Original article
Publication year: 1992
Original Authors: Bowmaker G.A., Görling A., Haberlen O., Rösch N., Goodman G.L., Ellis D.E.
Publisher: American Chemical Society
Book Volume: 31
Pages Range: 577-581
Journal Issue: 4
URI: https://www.scopus.com/record/display.uri?eid=2-s2.0-0344192209&origin=inward
Discrete variational local density functional (Xα) calculations on the model complexes [(RN)U(NR)] (R = H (1), SiH (2)) have been performed in order to investigate the electronic structure of uranium amido/imido complexes. Special emphasis is placed on the energy ordering of the highest lying levels formed by U 5f orbitals and by out-of-plane N 2p orbitals. Orbital relaxations are also estimated by studying the fragments NR and NR with R = H and R = SiMe in order to allow a comparison of the model compounds 1 and 2 with the measured photoelectron spectrum of the complex {(MeSiN)U[N(SiMe)]}. The ionization energies corresponding to the N 2p MOs are calculated in the order N 2p (amido) < N 2p (imido). The calculated level ordering is rationalized by comparing the order of the two types of U-N bonds and the charge distributions of the corresponding ligands. Taking the calculated ordering as well as the character of the molecular orbitals into account, a new assignment of the observed photoelectron spectra is given based on a comparison of He I and He II spectra. © 1992 American Chemical Society.
APA:
Bowmaker, G.A., Görling, A., Häberlen, O., & Rösch, N. (1992). A molecular orbital study of bonding and ionization energies in pentavalent uranium imide/amide complexes. Inorganic Chemistry, 31(4), 577-581.
MLA:
Bowmaker, Graham Arthur, et al. "A molecular orbital study of bonding and ionization energies in pentavalent uranium imide/amide complexes." Inorganic Chemistry 31.4 (1992): 577-581.
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