The Shielding Effect of Carbon Nanotubes on the Chemical Shift of Adsorbates

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  • Wanling Shen
    College of Chemistry and Chemical Engineering, Henan University of Technology
  • Xin Li
    College of Chemistry and Chemical Engineering, Henan University of Technology

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<jats:title>Abstract</jats:title> <jats:p>Density functional theory (DFT) was employed to study the shielding effect of carbon nanotubes on NMR chemical shifts of various adsorbates. NMR chemical shifts of adsorbates inside/outside carbon nanotubes (CNTs) were calculated using the gauge-including-atomic-orbital (GIAO) method. Our calculations show parabolic correlation between NMR chemical shift and the distance (R) between CNT and adsorbate. In addition, we have found that there exists a negative region compared to free gases. The shielding effect is more pronounced for adsorbates inside CNT than outside; hence, this finding would certainly be useful for spectroscopic identification of species adsorbed inside or outside of CNT.</jats:p>

収録刊行物

  • Chemistry Letters

    Chemistry Letters 44 (10), 1419-1421, 2015-08-12

    Oxford University Press (OUP)

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