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The structure and conformations of 2-thiophenecarboxaldehyde obtained from partially averaged dipolar couplings

The structure and conformations of 2-thiophenecarboxaldehyde obtained from partially averaged dipolar couplings
The structure and conformations of 2-thiophenecarboxaldehyde obtained from partially averaged dipolar couplings
The proton NMR spectra of samples of 2-thiophenecarboxalde-hyde dissolved in a nematic liquid crystalline solvent, including those from all five singly labelled C-13 isotopomers, have been obtained. These have been analysed to yield sets of partially averaged dipolar couplings which have been used to determine the structure and the relative amounts of the cis and trans forms, which are the two minimum-energy structures generated by rotation about the ring-aldehyde bond. A procedure for applying vibrational corrections to the dipolar couplings in the presence of large amplitude motions is discussed.
c-13 satellite spectra, conformation analysis, liquid crystals, nmrspectroscopy, vibrational correctionsnmr-spectra, molecules, spectroscopy, thiophene, samples, phases
1483-1491
Concistrè, M.
8574cc9a-726e-49b7-b136-fe6bb043b424
De Luca, G.
b190a7b3-3729-4118-b4c7-3a04da54f2b8
Longeri, M.
39ff086e-7606-4a08-9296-1528644fdef5
Pileio, G.
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Emsley, J.W.
37c4ca71-60c9-4458-be6b-a575134933f2
Concistrè, M.
8574cc9a-726e-49b7-b136-fe6bb043b424
De Luca, G.
b190a7b3-3729-4118-b4c7-3a04da54f2b8
Longeri, M.
39ff086e-7606-4a08-9296-1528644fdef5
Pileio, G.
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Emsley, J.W.
37c4ca71-60c9-4458-be6b-a575134933f2

Concistrè, M., De Luca, G., Longeri, M., Pileio, G. and Emsley, J.W. (2005) The structure and conformations of 2-thiophenecarboxaldehyde obtained from partially averaged dipolar couplings. ChemPhysChem, 6 (8), 1483-1491. (doi:10.1002/cphc.200500190).

Record type: Article

Abstract

The proton NMR spectra of samples of 2-thiophenecarboxalde-hyde dissolved in a nematic liquid crystalline solvent, including those from all five singly labelled C-13 isotopomers, have been obtained. These have been analysed to yield sets of partially averaged dipolar couplings which have been used to determine the structure and the relative amounts of the cis and trans forms, which are the two minimum-energy structures generated by rotation about the ring-aldehyde bond. A procedure for applying vibrational corrections to the dipolar couplings in the presence of large amplitude motions is discussed.

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More information

Published date: 12 August 2005
Keywords: c-13 satellite spectra, conformation analysis, liquid crystals, nmrspectroscopy, vibrational correctionsnmr-spectra, molecules, spectroscopy, thiophene, samples, phases

Identifiers

Local EPrints ID: 20766
URI: http://eprints.soton.ac.uk/id/eprint/20766
PURE UUID: b6c42ba5-728b-4e4a-a470-d405b6c0fe9e
ORCID for G. Pileio: ORCID iD orcid.org/0000-0001-9223-3896
ORCID for J.W. Emsley: ORCID iD orcid.org/0000-0001-7404-9892

Catalogue record

Date deposited: 28 Feb 2006
Last modified: 16 Mar 2024 04:49

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Contributors

Author: M. Concistrè
Author: G. De Luca
Author: M. Longeri
Author: G. Pileio ORCID iD
Author: J.W. Emsley ORCID iD

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