Interpretation of experimental N K NEXAFS of azide, 1,2,3-triazole and terpyridyl groups by DFT spectrum simulations

  • chair:

    Darlatt, E. / Nefedov, A. / Traulsen, C. / Poppenburg, J. / Richter, S. / Dietrich, P. / Lippitz, A. / Illgen, R. / Kühn, J. / Schalley, C. / Wöll, C. /
    Unger, W. (2012)
  • place:

    Journal of Electron Spectroscopy and Related Phenomena 12(2012), 185, 621-624
  • Date: 2012

  • Darlatt, E. / Nefedov, A. / Traulsen, C. / Poppenburg, J. / Richter, S. / Dietrich, P. / Lippitz, A. / Illgen, R. / Kühn, J. / Schalley, C. / Wöll, C. / Unger, W. (2012): „Interpretation of experimental N K NEXAFS of azide, 1,2,3-triazole and terpyridyl groups by DFT spectrum simulations“. In: Journal of Electron Spectroscopy and Related Phenomena 12 (2012), 185, 621-624

Abstract

Experimental N K-edge NEXAFS data of surface immobilized azide, 1,2,3-triazole and terpyridyl groups are interpreted with the help of DFT spectrum simulations. Assignments of π* resonances in experimental N K-edge NEXAFS spectra to nitrogen atoms within these functional groups have been made.

The azide was immobilized on gold as the head group of a thiol SAM, 1,2,3-triazole was formed on this SAM by click reaction and terpyridyl groups were introduced as substituents of the acetylene used for the click reaction. For azide-terminated molecules, DFT spectrum simulations are found to be useful to find measurement conditions delivering experimental N K-edge NEXAFS data with negligible X-ray damage. The 1,2,3-triazole group is found to be rather stable under X-ray irradiation.

 

 

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