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Experimental and theoretical XPS and NEXAFS studies of N-methylacetamide and N-methyltrifluoroacetamide
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Inst Chem Phys Proc, Italy.
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2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 3, 2210-2218 p.Article in journal (Refereed) PublishedText
Abstract [en]

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 (Delta HF) and Multi Configuration Self Consistent Field (Delta MCSCF) 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.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2016. Vol. 18, no 3, 2210-2218 p.
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-183206DOI: 10.1039/c5cp06441dISI: 000369482100094PubMedID: 26691541ScopusID: 2-s2.0-84954190062OAI: oai:DiVA.org:kth-183206DiVA: diva2:908885
Funder
Swedish Research CouncilKnut and Alice Wallenberg FoundationEU, FP7, Seventh Framework Programme, 312284
Note

QC 20160303

Available from: 2016-03-03 Created: 2016-03-03 Last updated: 2016-03-03Bibliographically approved

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Li, CuiMonti, Susanna
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