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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 shu

Interactions Between Chromium Cations with Different Oxidation State and Glutathione Studied by Density Function Theory

LIU Jianhua ^a,b, ,
LI Yan ^a ,
WANG Haijun ^a

a. School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, China;
b. School of Chemistry and Chemical Engineering, Yibin University, Yibin 644000, China

Received Date: 4 October 2012
Revised Date: 18 October 2012

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.
- chromium cations,
- glutathione,
- density functional theory
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