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学科主题: 物理化学
题名: DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes
作者: Ren, Pengju1;  Zheng, Anmin2;  Pan, Xiulian1;  Han, Xiuwen1;  Bao, Xinhe1
通讯作者: 包信和
刊名: JOURNAL OF PHYSICAL CHEMISTRY C
发表日期: 2013-11-07
DOI: 10.1021/jp408729g
卷: 117, 期:44, 页:23418-23424
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 5
项目归属: 502
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Physical ;  Nanoscience & Nanotechnology ;  Materials Science, Multidisciplinary
资助者: 1,1
研究领域[WOS]: Chemistry ;  Science & Technology - Other Topics ;  Materials Science
英文摘要: Large magnetic shielding has been experimentally observed on certain organic molecules, regardless of their intrinsically different chemical natures, when they are confined within the carbon nanotubes. We investigated the underlying physics of the shielding effect by employing a series of density functional theory calculations on various molecule-confined-in-CNT systems. Particularly, the effects of the intermolecular interaction and the ring current of the CNTs on the chemical shifts of the confined molecules were investigated in detail. The results reveal that the changes in chemical shift mainly originate from the magnetic shielding induced by the delocalized g electrons. Electronic structure analysis for nonbonded interactions of host guest and guest guest indicated that this intermolecular interaction effect on chemical shift is significant for the polarizable molecules. Thus, the NMR responses of the molecules confined in CNTs are different from those of the molecules in other confining environments. Our study thus suggested that the chemical shift can be used as a probe to distinguish the molecules inside and outside of the CNT channels, as well as the type of CNTs (such as metallic and semiconducting).
关键词[WOS]: WATER ;  ADSORPTION ;  INTERIOR ;  CHANNEL
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000326845400107
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119388
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Wuhan Inst Phys & Math, Wuhan Ctr Magnet Resonance, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China

Recommended Citation:
Ren, Pengju,Zheng, Anmin,Pan, Xiulian,et al. DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2013,117(44):23418-23424.
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