Electronic Structure of Transition Metal-Cysteine Complexes from X-ray Absorption Spectroscopy

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• 作者：Bonnie O. Leung ; Farideh Jalilehvand ; Robert K. Szilagyi
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：April 17, 2008
• 年：2008
• 卷：112
• 期：15
• 页码：4770 - 4778
• 全文大小：534K
• 年卷期：v.112,no.15(April 17, 2008)
• ISSN：1520-5207

文摘

The electronic structures of Hg^II, Ni^II, Cr^III, and Mo^V complexes with cysteine were investigated by sulfurK-edge X-ray absorption near-edge structure (XANES) spectroscopy and density functional theory. Thecovalency in the metal-sulfur bond was determined by analyzing the intensities of the electric-dipole allowedpre-edge features appearing in the XANES spectra below the ionization threshold. Because of the well-defined structures of the selected cysteine complexes, the current work provides a reference set for furthersulfur K-edge XAS studies of bioinorganic active sites with transition metal-sulfur bonds from cysteineresidues as well as more complex coordination compounds with thiolate ligands.