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

► DFT simulated NK-edges enable interpretation of azide, triazole, terpyridyl resonances. ► N K-edge π* resonances are assigned to individual N-atoms within functional groups. ► Measurement conditions for azide samples with negligible irradiation damage are found. ► 1,2,3-Triazoles shows a high stability toward soft X-ray exposure compared to azides.