| 1. |
- Gao, Bin, et al.
(författare)
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Spectral identification of fullerene C82 isomers
- 2007
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 127:16, s. 164314-1-164314-8
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Tidskriftsartikel (refereegranskat)abstract
- Ultraviolet photoelectron spectra (UPS) of C-82 isomers have been calculated using hybrid density functional theory in combination with the Gelius model [Proceedings of the International Conference on Electron spectroscopy, edited by D. A. Shirley (North-Holland, Amsterdam, 1972), p. 311; J. Electron Spectrosc. Relat. Phenom. 5, 985 (1974)]. The calculated UPS spectra are found to be isomer dependent and in good agreement with the experimental counterparts. Near-edge x-ray absorption fine structure (NEXAFS), x-ray photoelectron spectroscopy (XPS), x-ray emission spectroscopy, and the resonant inelastic x-ray scattering (RIXS) spectra of three important isomers [3(C-2), 6(C-s), and 9(C-2v)] have also been simulated. Strong isomer dependence has also been found for NEXAFS, XPS, and RIXS spectra.
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| 2. |
- Liu, Lei, et al.
(författare)
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The structural determination of endohedral metallofullerene Gd@C-82 by XANES
- 2008
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Ingår i: Chemical Communications. - : Royal Society of Chemistry (RSC). - 1359-7345 .- 1364-548X. ; :4, s. 474-476
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Tidskriftsartikel (refereegranskat)abstract
- Although the Gd ion in Gd@C-82 has been shown to lie above the C-C bond on the C-2 axis as an anomalous structure from the MEM/Rietveld analysis, the present XANES study reveals that it lies above the hexagon on the C-2 axis as a normal structure, and Gd oscillates around its equilibrium position with an amplitude increasing with temperature increase.
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| 3. |
- Yu, Meijuan, et al.
(författare)
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3D local structure around Zn in Kti11p as a representative Zn-(Cys)4 motif as obtained by MXAN
- 2008
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Ingår i: Biochemical and Biophysical Research Communications - BBRC. - : Elsevier BV. - 0006-291X .- 1090-2104. ; 374:1, s. 28-32
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Tidskriftsartikel (refereegranskat)abstract
- Zinc is an important component of many proteins that play key roles in transcription, translation, and catalysis. Kti11p, DESR1, both belonging to a protein family characterized by a CSL zinc finger domain, and the co-catalytic zinc-protein PML containing a Zn2+ binding domain called RING or C3HC4 finger are all structurally determined by NMR although the zinc sites are silent to this spectroscopical method. The comparison of X-ray absorption near-edge spectroscopy (XANES) data for the three proteins demonstrates that fingerprints effect is a reliable method for a primary characterization of ligand species. Ab initio full MS Calculations performed by MAN are applied to obtain chemical and stereo structural information around the Zn ion in Kti11p. For the first time this high-spatial resolution technique confirms the formation of a stable Zn tetrahedral configuration with four sulfur ligands, and returns extremely accurate bond angle information between ligands.
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