DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes
文献类型：期刊论文
| 作者 | Ren, Pengju1; Zheng, Anmin2; Pan, Xiulian1; Han, Xiuwen1; Bao, Xinhe1 |
| 刊名 | journal of physical chemistry c
 |
| 出版日期 | 2013-11-07 |
| 卷号 | 117期号:44页码:23418-23424 |
| 产权排序 | 待补充 |
| 通讯作者 | 包信和 |
| 合作状况 | 英 |
| 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). |
| WOS标题词 | science & technology ; physical sciences ; technology |
| 学科主题 | 物理化学 |
| 类目[WOS] | chemistry, physical ; nanoscience & nanotechnology ; materials science, multidisciplinary |
| 研究领域[WOS] | chemistry ; science & technology - other topics ; materials science |
| 关键词[WOS] | water ; adsorption ; interior ; channel |
| 收录类别 | SCI |
| 资助信息 | 1，1 |
| 原文出处 | 23424 |
| 语种 | 英语 |
| WOS记录号 | WOS:000326845400107 |
| 公开日期 | 2014-09-11 |
| 源URL | [http://159.226.238.44/handle/321008/119388]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Ren, Pengju,Zheng, Anmin,Pan, Xiulian,Han, Xiuwen,&Bao, Xinhe.(2013).DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes.journal of physical chemistry c,117(44),23418-23424. |
| MLA | Ren, Pengju,et al."DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes".journal of physical chemistry c 117.44(2013):23418-23424. |
入库方式： OAI收割
来源：大连化学物理研究所
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