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Experimental and theoretical XPS and NEXAFS studies of N-methylacetamide and N-methyltrifluoroacetamide

Journal article
Authors C. Li
Peter Salen
Vasyl Yatsyna
L. Chio
Raimund Feifel
Richard J. Squibb
Magdalena Kaminska
Mats Larsson
Robert Richter
M. Alagia
Stefano Stranges
S. Monti
Vincenzo Carravetta
Vitali Zhaunerchyk
Published in Physical Chemistry Chemical Physics - PCCP
Volume 18
Pages 2210
ISSN 1463-9076
Publication year 2016
Published at Department of Physics (GU)
Pages 2210
Language en
Subject categories Physical Sciences, Atom and Molecular Physics and Optics


Experimental Near-Edge X-ray Absorption Fine-Structure (NEXAFS) spectra of N-methyltrifluoroacetamide (FNMA), which is a peptide model system, measured at the C, N, O and F K-edges are reported. The features in the spectra have been assigned by Static-Exchange (STEX) calculations. Using the same method, we have also assigned previously measured NEXAFS spectra of another peptide model system, N-methylacetamide (NMA). To facilitate the NEXAFS feature assignments, X-ray Photoelectron Spectroscopy (XPS) measurements for NMA and FNMA have been carried out with the aim of obtaining the 1s electron ionization potentials, which are compared with the values predicted by our Hartree–Fock (ΔHF) and Multi Configuration Self Consistent Field (ΔMCSCF) calculations. We also demonstrate an approach to compensate for screening effects that are neglected in the STEX method. Ion yield measurements of FNMA associated with the excitation of several C, N, O, and F K-shell pre-edge resonances have revealed site-specific fragmentation in some cases which we interpret with the aid of our theoretical calculations.

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