Freezing of molecular motions probed by cryogenic magic angle spinning NMR
Freezing of molecular motions probed by cryogenic magic angle spinning NMR
Cryogenic magic angle spinning makes it possible to obtain the NMR spectra of solids at temperatures low enough to freeze out most molecular motions. We have applied cryogenic magic angle spinning NMR to a crystalline small-molecule solid (ibuprofen sodium salt), which displays a variety of molecular dynamics. Magic angle 13C NMR spectra are shown for a wide range of temperatures, including in the cryogenic regime down to 20 K. The hydrophobic and hydrophilic regions of the molecular structure display different behavior in the cryogenic regime, with the hydrophilic region remaining well-structured, while the hydrophobic region exhibits a broad frozen conformational distribution.
512-516
Concistrè, Maria
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Carignani, Elisa
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Borsacchi, Silvia
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Johannessen, Ole G.
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Mennucci, Benedetta
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Yang, Yifeng
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Geppi, Marco
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Levitt, Malcolm H.
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15 January 2014
Concistrè, Maria
ec95c9d4-ecb8-4c28-a464-8c3adba9e86d
Carignani, Elisa
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Borsacchi, Silvia
e162b56e-8d47-4b9f-80a2-7dac42028da7
Johannessen, Ole G.
799ccc8c-a2e7-4305-a03a-2dc9f42564ef
Mennucci, Benedetta
bf5ba105-c732-4b09-8c65-3c01f4862c6d
Yang, Yifeng
4cac858a-e0c0-4174-a839-05ca394fc51f
Geppi, Marco
07ceea31-f76b-4e8b-924c-ea6c2b6a0c43
Levitt, Malcolm H.
bcc5a80a-e5c5-4e0e-9a9a-249d036747c3
Concistrè, Maria, Carignani, Elisa, Borsacchi, Silvia, Johannessen, Ole G., Mennucci, Benedetta, Yang, Yifeng, Geppi, Marco and Levitt, Malcolm H.
(2014)
Freezing of molecular motions probed by cryogenic magic angle spinning NMR.
The Journal of Physical Chemistry Letters, 5 (3), .
(doi:10.1021/jz4026276).
Abstract
Cryogenic magic angle spinning makes it possible to obtain the NMR spectra of solids at temperatures low enough to freeze out most molecular motions. We have applied cryogenic magic angle spinning NMR to a crystalline small-molecule solid (ibuprofen sodium salt), which displays a variety of molecular dynamics. Magic angle 13C NMR spectra are shown for a wide range of temperatures, including in the cryogenic regime down to 20 K. The hydrophobic and hydrophilic regions of the molecular structure display different behavior in the cryogenic regime, with the hydrophilic region remaining well-structured, while the hydrophobic region exhibits a broad frozen conformational distribution.
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Published date: 15 January 2014
Organisations:
Magnetic Resonance
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Local EPrints ID: 369190
URI: http://eprints.soton.ac.uk/id/eprint/369190
ISSN: 1948-7185
PURE UUID: a79cc02d-f72b-42d7-a360-338011932e17
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Date deposited: 30 Sep 2014 10:21
Last modified: 15 Mar 2024 03:32
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Contributors
Author:
Maria Concistrè
Author:
Elisa Carignani
Author:
Silvia Borsacchi
Author:
Ole G. Johannessen
Author:
Benedetta Mennucci
Author:
Marco Geppi
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