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首页> 外文期刊>Environmental Science & Technology >Interactions of Oxytetracycline with a Smectite Clay: A Spectroscopic Study with Molecular Simulations
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Interactions of Oxytetracycline with a Smectite Clay: A Spectroscopic Study with Molecular Simulations

机译：土霉素与蒙脱土的相互作用：分子模拟的光谱研究。

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摘要

Binding of antibiotics to clay minerals can decrease both their physical and biological availability in soils. To elucidate the binding mechanisms of tetracycline antibiotics on smectite clays as a function of pH, we probed the interactions of oxytetracycline (OTC) with Na-montmorillonite (MONT) using X-ray diffraction (XRD), infrared (IR), and solid-state nuclear magnetic resonance (NMRI spectroscopies, and Monte Carlo molecular simulations. The XRD patterns demonstrate the presence of OTC in the MONT interlayer space at acidic pH whereas complexation of OTC by external basal and edge sites seems to prevail at pH 8. At both pH, the ~1H-~(13)C NMR profile indicates restricted mobility of the adsorbed OTC species; and, -CH_3 deformation and C-N stretching IR vibration bands confirm a binding mechanism involving the protonated dimethylamino group of OTC. Changes in the ~23Na NMR environments are consistent with cation-exchange and cation complexation reactions at the different sites of adsorption. Molecular simulations indicate that MONT interlayer spacing and structural charge localization dictate favorable binding conformations of the intercalated OTC, facilitating multiple interactions in agreement with the spectroscopic data. Our results present complementary insights into the mechanisms of adsorption of TETs on smectites important for their retention in natural and engineered soil environments.
机译：抗生素与粘土矿物质的结合会降低其在土壤中的物理和生物利用度。为了阐明四环素抗生素在蒙脱石粘土上的结合机制与pH的关系，我们使用X射线衍射（XRD），红外（IR）和固体-状态核磁共振（NMRI光谱学和蒙特卡洛分子模拟。XRD图谱表明在酸性pH下MONT层间空间中存在OTC，而在pH 8下，外部基础和边缘位点的OTC络合似乎占主导地位。 ，〜1H-〜（13）C NMR谱图表明所吸附的OTC种类的迁移受限；并且-CH_3变形和CN拉伸的IR振动带证实了涉及OTC的质子化二甲基氨基的结合机理。分子模拟表明，MONT中间层间距和结构电荷的局限性与分子吸附环境一致。嵌入的OTC具有良好的结合构象，有助于与光谱数据达成多重相互作用。我们的研究结果对TETs在蒙脱石上的吸附机理提供了补充见解，这对于它们在天然和工程土壤环境中的保留很重要。

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  • 来源
    《Environmental Science & Technology》 |2010年第20期|p.7839-7845|共7页
  • 作者

    LUDMILLA ARISTILDE; CLAIRE MARICHAL; JOCELYNE MIEHE-BRENDLE; BRUNO LANSON; LAURENT CHARLET;

  • 作者单位

    Environmental Geochemistry Group, LGIT, University of Grenoble-I,CNRS, F-38041 Grenoble, France Institute of Integrative Genomics, Carl Icahn Laboratory, Princeton University, Princeton, NJ 08540;

    rnMineralogy and Environments Group, LGCA, University of Grenoble-I,CNRS, F-38041 Grenoble, France;

    rnMineralogy and Environments Group, LGCA, University of Grenoble-I,CNRS, F-38041 Grenoble, France;

    rnEnvironmental Geochemistry Group, LGIT, University of Grenoble-I,CNRS, F-38041 Grenoble, France Institut Universitaire de France.75005 Paris, France;

    rnEquipe Materiaux a Porosite Controlee, IS2M, CNRS 7228 Universite de Haute Alsace,68093 Mulhouse, France;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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