引用本文:
刘建华, 李燕, 王海军. 密度泛函研究不同价态金属铬离子与谷胱甘肽相互作用[J]. 应用化学,
2013, 30(8): 963-970.
doi:
10.3724/SP.J.1095.2013.20444
Citation: LIU Jianhua, LI Yan, WANG Haijun. Interactions Between Chromium Cations with Different Oxidation State and Glutathione Studied by Density Function Theory[J]. Chinese Journal of Applied Chemistry, 2013, 30(8): 963-970. doi: 10.3724/SP.J.1095.2013.20444
Citation: LIU Jianhua, LI Yan, WANG Haijun. Interactions Between Chromium Cations with Different Oxidation State and Glutathione Studied by Density Function Theory[J]. Chinese Journal of Applied Chemistry, 2013, 30(8): 963-970. doi: 10.3724/SP.J.1095.2013.20444
密度泛函研究不同价态金属铬离子与谷胱甘肽相互作用
English
Interactions Between Chromium Cations with Different Oxidation State and Glutathione Studied by Density Function Theory
Abstract:
The interactions between chromium cations(Cr2+,Cr3+,Cr6+) and reduced glutathione(GSH) were systematically investigated employing the density functional theory DFT/B3LYP,and the structures of GSH prevalent in both gas and aqueous phases were taken into account. The results showed that:the higher of the charge and smaller of radius of the metal cation are,the larger of the deformation energy of GSH and the binding energy between metal ions and GSH are. The Cr6+ cation might promote the skeleton structure broken and catalyze the decarboxylation reaction of GSH. The interactions between Cr2+ or Cr3+ and GSH in both gas and liquid phase gave nine stable complexes. Comparing with the results gained in gas,the aqueous environment caused a considerable reduction of the binding energies.
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Key words:
- chromium cations
- / glutathione
- / density functional theory
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