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Title: Local electronic structure of the peptide bond probed by resonant inelastic soft X-ray scattering

Abstract

The local valence orbital structure of solid glycine, diglycine, and triglycine is studied using soft X-ray emission spectroscopy (XES), resonant inelastic soft X-ray scattering (RIXS) maps, and spectra calculations based on density-functional theory. Using a building block approach, the contributions of the different functional groups of the peptides are separated. Cuts through the RIXS maps furthermore allow monitoring selective excitations of the amino and peptide functional units, leading to a modification of the currently established assignment of spectral contributions. The results thus paint a new-and-improved picture of the peptide bond, enhance the understanding of larger molecules with peptide bonds, and simplify the investigation of such molecules in aqueous environment.

Authors:
ORCiD logo [1];  [2];  [3];  [4]; ORCiD logo [1]; ORCiD logo [5]; ORCiD logo [5]; ORCiD logo [6]; ORCiD logo [7];  [3]; ORCiD logo [1]
  1. Karlsruhe Inst. of Technology (KIT) (Germany). Inst. for Chemical Technology and Polymer Chemistry (ITCP)
  2. Karlsruhe Inst. of Technology (KIT) (Germany)
  3. Univ. of Wurzburg (Germany)
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS); Univ. of Nevada, Las Vegas, NV (United States)
  5. Helmholtz-Zentrum Berlin (HZB), (Germany). German Research Centre for Materials and Energy
  6. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
  7. Heidelberg Univ. (Germany)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1594921
Grant/Contract Number:  
[AC02-05CH11231]
Resource Type:
Accepted Manuscript
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
[Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 21; Journal Issue: 24]; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Weinhardt, L., Benkert, A., Meyer, F., Blum, M., Hauschild, D., Wilks, R. G., Bär, M., Yang, W., Zharnikov, M., Reinert, F., and Heske, C. Local electronic structure of the peptide bond probed by resonant inelastic soft X-ray scattering. United States: N. p., 2019. Web. doi:10.1039/c9cp02481f.
Weinhardt, L., Benkert, A., Meyer, F., Blum, M., Hauschild, D., Wilks, R. G., Bär, M., Yang, W., Zharnikov, M., Reinert, F., & Heske, C. Local electronic structure of the peptide bond probed by resonant inelastic soft X-ray scattering. United States. doi:10.1039/c9cp02481f.
Weinhardt, L., Benkert, A., Meyer, F., Blum, M., Hauschild, D., Wilks, R. G., Bär, M., Yang, W., Zharnikov, M., Reinert, F., and Heske, C. Fri . "Local electronic structure of the peptide bond probed by resonant inelastic soft X-ray scattering". United States. doi:10.1039/c9cp02481f. https://www.osti.gov/servlets/purl/1594921.
@article{osti_1594921,
title = {Local electronic structure of the peptide bond probed by resonant inelastic soft X-ray scattering},
author = {Weinhardt, L. and Benkert, A. and Meyer, F. and Blum, M. and Hauschild, D. and Wilks, R. G. and Bär, M. and Yang, W. and Zharnikov, M. and Reinert, F. and Heske, C.},
abstractNote = {The local valence orbital structure of solid glycine, diglycine, and triglycine is studied using soft X-ray emission spectroscopy (XES), resonant inelastic soft X-ray scattering (RIXS) maps, and spectra calculations based on density-functional theory. Using a building block approach, the contributions of the different functional groups of the peptides are separated. Cuts through the RIXS maps furthermore allow monitoring selective excitations of the amino and peptide functional units, leading to a modification of the currently established assignment of spectral contributions. The results thus paint a new-and-improved picture of the peptide bond, enhance the understanding of larger molecules with peptide bonds, and simplify the investigation of such molecules in aqueous environment.},
doi = {10.1039/c9cp02481f},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = [24],
volume = [21],
place = {United States},
year = {2019},
month = {5}
}

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