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Trends in the Carbonyl Core (C 1S, O 1S) f *C)O Transition in the Near-Edge X-ray Absorption Fine Structure Spectra of Organic Molecules
 

Summary: Trends in the Carbonyl Core (C 1S, O 1S) f *C)O Transition in the Near-Edge X-ray
Absorption Fine Structure Spectra of Organic Molecules
S. G. Urquhart*, and H. Ade
Department of Chemistry, UniVersity of Saskatchewan, Saskatoon, Saskatchewan S7N 5C9, Canada, and
Department of Physics, North Carolina State UniVersity, Raleigh, North Carolina 27695
ReceiVed: January 20, 2002; In Final Form: May 28, 2002
Carbonyl core (C 1s, O 1s) f *CdO transitions are distinctive in the near-edge X-ray absorption fine structure
(NEXAFS) spectra of species containing carbonyl groups. These features are used for the chemical
microanalysis of organic materials using X-ray microscopy. We have explored the chemical sensitivity of
these features in C 1s and O 1s NEXAFS spectra for a series of polymers containing the carbonyl group in
a range of different bonding environments. Ab initio calculations are used to explain the origin of the observed
trends and to explore the effect that orbital interactions have on the energy of these core (C 1s, O 1s) f
*CdO features. The differences between the experimental and the calculated carbonyl core (C 1s, O 1s) f
*CdO transition energies are systematic and can be used to develop a semiempirical method for predicting
the absolute (experimental) transition energies from the calculated transition energies. This relationship is
applied to a large body of calculated transition energy data to prepare correlation diagrams for the carbonyl
(C 1s, O 1s) f *CdO transitions. These correlation diagrams will be useful for the analytical application of
NEXAFS spectroscopy to organic materials.
1. Introduction
Measuring chemical composition at high spatial resolution

  

Source: Ade, Harald W.- Department of Physics, North Carolina State University
SUNY at Stony Brook, Department of Physics and Astronomy, X-ray Optics and mMcroscopy Grouip

 

Collections: Physics