DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes

	DFT Study on the NMR Chemical Shifts of Molecules Confined in Carbon Nanotubes
	Ren, Pengju 1; Zheng, Anmin 2; Pan, Xiulian 1; Han, Xiuwen 1; Bao, Xinhe 1
刊名	journal of physical chemistry c
	2013-11-07
卷号	117 期号:44 页码:23418-23424
通讯作者	包信和
产权排序	待补充
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).
学科主题	物理化学
WOS标题词	science & technology ; physical sciences ; technology
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
内容类型	期刊论文
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.