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- Wanling Shen
- College of Chemistry and Chemical Engineering, Henan University of Technology
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- Xin Li
- College of Chemistry and Chemical Engineering, Henan University of Technology
抄録
<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
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- Chemistry Letters
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Chemistry Letters 44 (10), 1419-1421, 2015-08-12
Oxford University Press (OUP)
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キーワード
詳細情報 詳細情報について
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- CRID
- 1360565169059140096
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- NII論文ID
- 130005101478
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- ISSN
- 13480715
- 03667022
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