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Direct observation of the effects of small-amplitude motions on 13C nuclear shielding tensors by means of low-temperature 2D MAS NMR spectroscopy

Direct observation of the effects of small-amplitude motions on 13C nuclear shielding tensors by means of low-temperature 2D MAS NMR spectroscopy
Direct observation of the effects of small-amplitude motions on 13C nuclear shielding tensors by means of low-temperature 2D MAS NMR spectroscopy

Fast small-amplitude motions, such as vibrations or librations, do affect NMR properties of molecules in the solid state. The quantification of these effects is very important for structural studies exploiting Solid State NMR and computational methods, particularly in the field of NMR crystallography. In this work 2D MAS NMR experiments were carried out over a wide range of low temperatures (129–295 K) on a non-standard high-resolution Solid State NMR equipment to obtain the first experimental determination of the effects of small-amplitude motions on 13C Chemical Shift Tensors of a multi-carbon molecule (ibuprofen).

C CSA, Ibuprofen, Low-temperature NMR, Molecular motions, NMR spectroscopy
0009-2614
107-112
Carignani, Elisa
c6e4bd57-03da-4040-b437-0930b4d859f4
Borsacchi, Silvia
e162b56e-8d47-4b9f-80a2-7dac42028da7
Concistrè, Maria
8574cc9a-726e-49b7-b136-fe6bb043b424
Johannessen, Ole G.
1ffd8d29-120b-4665-91d6-ea4e4f3c2739
Geppi, Marco
07ceea31-f76b-4e8b-924c-ea6c2b6a0c43
Carignani, Elisa
c6e4bd57-03da-4040-b437-0930b4d859f4
Borsacchi, Silvia
e162b56e-8d47-4b9f-80a2-7dac42028da7
Concistrè, Maria
8574cc9a-726e-49b7-b136-fe6bb043b424
Johannessen, Ole G.
1ffd8d29-120b-4665-91d6-ea4e4f3c2739
Geppi, Marco
07ceea31-f76b-4e8b-924c-ea6c2b6a0c43

Carignani, Elisa, Borsacchi, Silvia, Concistrè, Maria, Johannessen, Ole G. and Geppi, Marco (2018) Direct observation of the effects of small-amplitude motions on 13C nuclear shielding tensors by means of low-temperature 2D MAS NMR spectroscopy. Chemical Physics Letters, 706, 107-112. (doi:10.1016/j.cplett.2018.05.075).

Record type: Article

Abstract

Fast small-amplitude motions, such as vibrations or librations, do affect NMR properties of molecules in the solid state. The quantification of these effects is very important for structural studies exploiting Solid State NMR and computational methods, particularly in the field of NMR crystallography. In this work 2D MAS NMR experiments were carried out over a wide range of low temperatures (129–295 K) on a non-standard high-resolution Solid State NMR equipment to obtain the first experimental determination of the effects of small-amplitude motions on 13C Chemical Shift Tensors of a multi-carbon molecule (ibuprofen).

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More information

Accepted/In Press date: 29 May 2018
e-pub ahead of print date: 30 May 2018
Published date: 16 August 2018
Keywords: C CSA, Ibuprofen, Low-temperature NMR, Molecular motions, NMR spectroscopy

Identifiers

Local EPrints ID: 424862
URI: https://eprints.soton.ac.uk/id/eprint/424862
ISSN: 0009-2614
PURE UUID: f0c4d64f-a233-42c8-8227-c68bb355d61e

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Date deposited: 05 Oct 2018 11:51
Last modified: 05 Oct 2018 11:51

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Contributors

Author: Elisa Carignani
Author: Silvia Borsacchi
Author: Maria Concistrè
Author: Ole G. Johannessen
Author: Marco Geppi

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