Takudrei

181
Interpretation of experimental N K NEXAFS of azide, 1,2,3-triazole and terpyridyl groups by DFT spectrum simulations

E. Darlatt, A. Nefedov, C. H.-H. Traulsen, J. Poppenberg, S. Richter, P. M. Dietrich, A. Lippitz, R. Illgen, J. Kühn, C. A. Schalley, C. Wöll, W. E. S. Unger— 2012

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.

Title181
Interpretation of experimental N K NEXAFS of azide, 1,2,3-triazole and terpyridyl groups by DFT spectrum simulations
AuthorE. Darlatt, A. Nefedov, C. H.-H. Traulsen, J. Poppenberg, S. Richter, P. M. Dietrich, A. Lippitz, R. Illgen, J. Kühn, C. A. Schalley, C. Wöll, W. E. S. Unger
Date20121201
IdentifierDOI 10.1016/j.elspec.2012.09.008
Source(s)
CitationJ. Electr. Spectr. Rel. Phen. 2012, 185, 621-624