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

doi:10.1021/jp9622849

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

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 language	English (US)
Pages (from-to)	3483-3493
Number of pages	11
Journal	Journal of Physical Chemistry B
Volume	101
Issue number	18
DOIs	https://doi.org/10.1021/jp9622849
State	Published - May 1 1997

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Surfaces, Coatings and Films
Materials Chemistry

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title = "Inner-shell excitation spectroscopy of closo-carboranes",

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 H{\"u}ckel) 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.",

author = "Hitchcock, {Adam P.} and Urquhart, {Stephen G.} and Wen, {Alex T.} and {David Kilcoyne}, {A. L.} and Tolek Tyliszczak and Eckart R{\"u}hl and Nobuhiro Kosugi and Bozek, {John D.} and Spencer, {James T.} and McIlroy, {David N.} and Dowben, {Peter A.}",

year = "1997",

month = may,

day = "1",

doi = "10.1021/jp9622849",

language = "English (US)",

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T1 - Inner-shell excitation spectroscopy of closo-carboranes

AU - Hitchcock, Adam P.

AU - Urquhart, Stephen G.

AU - Wen, Alex T.

AU - David Kilcoyne, A. L.

AU - Tyliszczak, Tolek

AU - Rühl, Eckart

AU - Kosugi, Nobuhiro

AU - Bozek, John D.

AU - Spencer, James T.

AU - McIlroy, David N.

AU - Dowben, Peter A.

PY - 1997/5/1

Y1 - 1997/5/1

N2 - 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.

AB - 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.

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Inner-shell excitation spectroscopy of closo-carboranes

Abstract

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