M A Soldatov et al 2009 J. Phys.: Conf. Ser. 190 012210 doi:10.1088/1742-6596/190/1/012210
Potential antitumor gold drugs: DFT and XANES studies of local atomic and electronic structure
M A Soldatov1, I Ascone2, A Congiu-Castellano3, L Messori4, M A Cinellu5, A Balerna6, A V Soldatov1 and G E Yalovega1
Show affiliationsGeometry structure optimization of the potential antitumor agent Au(bipy)(OH)2 was carried out by means of density functional theory simulations. The experimental Au L3-edge X-ray absorption near edge structure (XANES) spectrum of Au(bipy)(OH)2 was obtained. The theoretical Au L3-XANES spectra of the gold(III) complex Au(bipy)(OH)2 were simulated using both the self-consistent real-space full multiple scattering theory within the muffin-tin approximation for the potential shape and the full-potential finite difference method. The comparison of the theoretical spectra with the experimental XANES is discussed. The exact local atomic structure of gold complex Au(bipy)(OH)2 has been defined by two independent ab initio methods.
- PACS
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87.15.N- Properties of solutions of macromolecules
31.15.xf Finite-difference schemes
31.15.E- Density-functional theory
- Subjects
- Dates
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Issue 1 (2009)
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Potential antitumor gold drugs: DFT and XANES studies of local atomic and electronic structure
M A Soldatov et al 2009 J. Phys.: Conf. Ser. 190 012210
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Wormhole geometries with conformal motions
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g-tensor and hyperfine splitting of
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defect centers in KCl from DFT calculations
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Accurate prediction of defect properties in density functional supercell calculations
Stephan Lany and Alex Zunger 2009 Modelling Simul. Mater. Sci. Eng. 17 084002
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