NMR chemical shifts of molecules encapsulated in single walled carbon nanotubes

被引：31

作者：

Besley, Nicholas A. ^{[1
]}

Noble, Adam ^{[1
]}

机构：

[1] Univ Nottingham, Sch Chem, Nottingham NG7 2RD, England

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 128卷 / 10期

基金：

英国工程与自然科学研究理事会;

关键词：

D O I：

10.1063/1.2894538

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present density functional theory calculations of the nuclear magnetic resonance spectroscopy of molecules encapsulated within single walled carbon nanotubes. Ring currents in the nanotube induce shifts in the chemical shift of the nuclei comprising the encapsulated molecule. These changes in the chemical shifts are shown to have characteristic dependence on the chirality of the surrounding nanotubes. (c) 2008 American Institute of Physics.

引用

页数：4

共 30 条

[1] Solid-state NMR analysis of fluorinated single-walled carbon nanotubes: Assessing the extent of fluorination [J].

Alemany, Lawrence B. ;

Zhang, Lei ;

Zeng, Liling ;

Edwards, Christopher L. ;

Barron, Andrew R. .

CHEMISTRY OF MATERIALS, 2007, 19 (04) :735-744

[2] Relativistic density-functional computations of the chemical shift of 129Xe in Xe@C60 [J].

Autschbach, J ;

Zurek, E .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (24) :4967-4972

[3] A NEW MIXING OF HARTREE-FOCK AND LOCAL DENSITY-FUNCTIONAL THEORIES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1372-1377

[4] Theoretical study of the 13C NMR spectroscopy of single-walled carbon nanotubes [J].

Besley, NA ;

Titman, JJ ;

Wright, MD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (50) :17948-17953

[5] Noncovalent interactions of molecules with single walled carbon nanotubes [J].

Britz, David A. ;

Khlobystov, Andrei N. .

CHEMICAL SOCIETY REVIEWS, 2006, 35 (07) :637-659

[6] Adsorption of CF4 on the internal and external surfaces of opened single-walled carbon nanotubes:: A vibrational spectroscopy study [J].

Byl, O ;

Kondratyuk, P ;

Forth, ST ;

FitzGerald, SA ;

Chen, L ;

Johnson, JK ;

Yates, JT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (19) :5889-5896

[7] Polymer-functionalized carbon nanotubes investigated by solid-state nuclear magnetic resonance and scanning tunneling microscopy [J].

Cahill, LS ;

Yao, Z ;

Adronov, A ;

Penner, J ;

Moonoosawmy, KR ;

Kruse, P ;

Goward, GR .

JOURNAL OF PHYSICAL CHEMISTRY B, 2004, 108 (31) :11412-11418

[8] Protonation of carbon single-walled nanotubes studied using 13C and 1H-13C cross polarization nuclear magnetic resonance and Raman spectroscopies [J].

Engtrakul, C ;

Davis, MF ;

Gennett, T ;

Dillon, AC ;

Jones, KM ;

Heben, MJ .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (49) :17548-17555

[9]

*EPAPS, EJCPSA6128810810JCP

[10] Magnetic interactions in carbon nanostructures [J].

Goze-Bac, C ;

Latil, S ;

Lauginie, P ;

Jourdain, V ;

Conard, J ;

Duclaux, L ;

Rubio, A ;

Bernier, P .

CARBON, 2002, 40 (10) :1825-1842

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