Determining the diameter of functionalized single-walled carbon nanotubes with C-13 NMR: A theoretical study

Eva Zurek; Chris J. Pickard; Jochen Autschbach

doi:10.1021/jp800873c

Determining the diameter of functionalized single-walled carbon nanotubes with C-13 NMR: A theoretical study

Eva Zurek, Chris J. Pickard, Jochen Autschbach

School of Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

Abstract

NMR chemical shifts of N-R-functionalized (n, 0) single-walled carbon nanotubes (SWNTs) with n = 11, 13-17 were computed from first principles. The chemical shifts of functionalized carbons at a bond diagonal to the SWNT axis are strongly dependent upon the C-C distance in the C-NR-C moiety. This distance, in turn, is sensitive to the SWNT radius. Monitoring these shifts could therefore help to determine the diameter distribution within a sample. Proton shifts are also reported.

Original language	English
Pages (from-to)	9267-9271
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	112
Issue number	25
Early online date	30 May 2008
DOIs	https://doi.org/10.1021/jp800873c
Publication status	Published - 26 Jun 2008

Keywords

NUCLEAR-MAGNETIC-RESONANCE
CHEMICAL-SHIFTS
STATE
MECHANISM
DELIVERY
CASTEP
EXTENT
RADIO
DNA

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title = "Determining the diameter of functionalized single-walled carbon nanotubes with C-13 NMR: A theoretical study",

abstract = "NMR chemical shifts of N-R-functionalized (n, 0) single-walled carbon nanotubes (SWNTs) with n = 11, 13-17 were computed from first principles. The chemical shifts of functionalized carbons at a bond diagonal to the SWNT axis are strongly dependent upon the C-C distance in the C-NR-C moiety. This distance, in turn, is sensitive to the SWNT radius. Monitoring these shifts could therefore help to determine the diameter distribution within a sample. Proton shifts are also reported.",

keywords = "NUCLEAR-MAGNETIC-RESONANCE, CHEMICAL-SHIFTS, STATE, MECHANISM, DELIVERY, CASTEP, EXTENT, RADIO, DNA",

author = "Eva Zurek and Pickard, {Chris J.} and Jochen Autschbach",

year = "2008",

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AU - Zurek, Eva

AU - Pickard, Chris J.

AU - Autschbach, Jochen

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Y1 - 2008/6/26

N2 - NMR chemical shifts of N-R-functionalized (n, 0) single-walled carbon nanotubes (SWNTs) with n = 11, 13-17 were computed from first principles. The chemical shifts of functionalized carbons at a bond diagonal to the SWNT axis are strongly dependent upon the C-C distance in the C-NR-C moiety. This distance, in turn, is sensitive to the SWNT radius. Monitoring these shifts could therefore help to determine the diameter distribution within a sample. Proton shifts are also reported.

AB - NMR chemical shifts of N-R-functionalized (n, 0) single-walled carbon nanotubes (SWNTs) with n = 11, 13-17 were computed from first principles. The chemical shifts of functionalized carbons at a bond diagonal to the SWNT axis are strongly dependent upon the C-C distance in the C-NR-C moiety. This distance, in turn, is sensitive to the SWNT radius. Monitoring these shifts could therefore help to determine the diameter distribution within a sample. Proton shifts are also reported.

KW - NUCLEAR-MAGNETIC-RESONANCE

KW - CHEMICAL-SHIFTS

KW - STATE

KW - MECHANISM

KW - DELIVERY

KW - CASTEP

KW - EXTENT

KW - RADIO

KW - DNA

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M3 - Article

SN - 1932-7447

VL - 112

SP - 9267

EP - 9271

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

IS - 25

ER -

Determining the diameter of functionalized single-walled carbon nanotubes with C-13 NMR: A theoretical study

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Keywords

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