Inner-shell excitation spectroscopy of closo-carboranes

Adam P. Hitchcock, Stephen G. Urquhart, Alex T. Wen, A. L. David Kilcoyne, Tolek Tyliszczak, Eckart Rühl, Nobuhiro Kosugi, John D. Bozek, James T Spencer, David N. McIlroy, Peter A. Dowben

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Abstract

Oscillator strength spectra in the region of B 1s and C 1s excitation of three isomeric carborane cage compounds [closo-1,2-orthocarborane, claso-1,7-metacarborane, closo-1,12-paracarborane (C2B10H12)] have been derived from inner-shell electron energy loss spectra (ISEELS) recorded under electric dipole-scattering conditions. Total ion yield spectra recorded at high resolution with synchrotron radiation are also reported. The spectral features are assigned on the basis of comparisons with spectral predictions derived from the results of ab initio and semiempirical (extended Hückel) molecular orbital calculations. The isomeric and core level variations in the discrete core excitations are related to changes in orbital symmetries as well as variations in electron localization in these isomers. The ionization efficiency in the region of the B 1s and C 1s edges is derived.

Original languageEnglish (US)
Pages (from-to)3483-3493
Number of pages11
JournalJournal of Physical Chemistry B
Volume101
Issue number18
StatePublished - May 1 1997

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Hitchcock, A. P., Urquhart, S. G., Wen, A. T., David Kilcoyne, A. L., Tyliszczak, T., Rühl, E., Kosugi, N., Bozek, J. D., Spencer, J. T., McIlroy, D. N., & Dowben, P. A. (1997). Inner-shell excitation spectroscopy of closo-carboranes. Journal of Physical Chemistry B, 101(18), 3483-3493.