Interpretation of experimental N K NEXAFS of azide, 1,2,3-triazole and terpyridyl groups by DFT spectrum simulations
Interpretation of experimental N K NEXAFS of azide, 1,2,3-triazole and terpyridyl groups by DFT spectrum simulations
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DOI：
10.1016/j.elspec.2012.09.008
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发表时间：
2012-12-01
影响因子：
1.9
通讯作者：
Unger, Wolfgang E. S.
中科院分区：
文献类型：
--
作者：
Darlatt, Erik;Nefedov, Alexei;Unger, Wolfgang E. S.
利用DFT谱模拟对表面固定叠氮化物、1,2,3-三唑和三吡啶基的实验N - k边NEXAFS数据进行了解释。在实验N - k边NEXAFS光谱中，π *共振被指定为这些官能团内的氮原子。叠氮化物作为巯基SAM的头基固定在金上，通过咔嗒反应在SAM上形成1,2,3-三唑，并引入三吡啶基作为咔嗒反应的乙炔取代基。对于叠氮化物末端分子，DFT光谱模拟对于寻找具有可忽略x射线损伤的实验N - K-edge NEXAFS数据的测量条件非常有用。发现1,2,3-三唑基团在x射线照射下相当稳定。(C) 2012 Elsevier B.V.版权所有
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 pi* 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. (C) 2012 Elsevier B.V. All rights reserved.