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Research Article Open access CC BY 3.0

NMR and Thermodynamic Studies of Pb2+ Removal by α-Keratin Nano-Structure in the Environment

Leila Mahdavian

Annual Research & Review in Biology · pp. 2242–2251 · Published 31 Mar 2014

10.9734/ARRB/2014/9049

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 Pb2+ 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 nucleus magnetic resonance (NMR) and thermodynamics properties for cystine in α-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 alkaline 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 results shown, 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.

Pb2 ions keratin fibers human hair nucleus magnetic resonance (NMR) study density functional theory (DFT) methods.

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