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- W2322243344 abstract "Aims: In this study is simulated removal of lead ions by human hair. Human hair that has formed of keratin and 14% of keratin is cystine. The approached of Pb 2+ to cystine is simulated and calculated by Gaussian program package. Study Design:Density functional methods use for the simulated of keratin and investigation of lead ions removal by keratin. A large number of computational physicists use these methods merely as a recipe, not reflecting too much upon their logical basis. Methodology: The density functional theory (DFT) method with B3LYP/6 -31G is used for calculation energy, chemical shift n ucleus magnetic resonance (NMR)and thermodynamics properties forcystine in �± -keratin of Human hair in the absence and the presence of heavy metal ions. Results:Natural hair can be considered as an amphoteric gel containing alkaline and acidic groups with nearly equal and reciprocal strengths. Partial preference of a lkaline group accounts for creation of a cation resin quality for hair. When a cation compound gets in touch with a hair having numerous contact sites, an electrochemical bond is formed between the hair and the positive charge. Conclusion: The resultsshown, the active site of cystine in this interaction is -S-S-bond and NMR parameters have sharp peak in 2.91nm of ions related to cystine. The thermodynamics properties shown, this interaction is exothermic and spontaneous." @default.
- W2322243344 created "2016-06-24" @default.
- W2322243344 creator A5090714427 @default.
- W2322243344 date "2014-01-10" @default.
- W2322243344 modified "2023-09-23" @default.
- W2322243344 title "NMR and Thermodynamic Studies of Pb2+ Removal by α-Keratin Nano-Structure in the Environment" @default.
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- W2322243344 doi "https://doi.org/10.9734/arrb/2014/9049" @default.
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