Potential antitumor gold drugs: DFT and XANES studies of local atomic and electronic structure

doi:10.1088/1742-6596/190/1/012210

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 (4pp) doi: 10.1088/1742-6596/190/1/012210

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M A Soldatov¹, I Ascone², A Congiu-Castellano³, L Messori⁴, M A Cinellu⁵, A Balerna⁶, A V Soldatov¹ and G E Yalovega¹
¹ Southern Federal University, Sorge str. 5, 344090 Rostov-on-Don, Russia
² Synchrotron SOLEIL, 91192 Saint-Aubin, France
³ University of Rome "La Sapienza", 00185 Rome, Italy
⁴ University of Florence, 50121 Florence, Italy
⁵ University of Sassari, 07100 Sassari, Italy
⁶ LNF, 00044 Frascati, Italy
E-mail: msoldatov@inbox.ru

Abstract. Geometry 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.

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Potential antitumor gold drugs: DFT and XANES studies of local atomic and electronic structure

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