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-thiophenecarboxaldehyde dissolved in a nematic liquid crystalline solvent, including those from all five singly labelled 13C 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.
Conformation analysis, Liquid crystals, NMR spectroscopy, Vibrational corrections
1483-1491
Concistrè, Maria
ec95c9d4-ecb8-4c28-a464-8c3adba9e86d
De Luca, Giuseppina
8152f554-4aa6-42bf-af23-c0d74db9f69e
Longeri, Marcello
3b1f11d6-2c93-4221-898b-b85385f0b0ed
Pileio, Giuseppe
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Emsley, James W.
37c4ca71-60c9-4458-be6b-a575134933f2
12 August 2005
Concistrè, Maria
ec95c9d4-ecb8-4c28-a464-8c3adba9e86d
De Luca, Giuseppina
8152f554-4aa6-42bf-af23-c0d74db9f69e
Longeri, Marcello
3b1f11d6-2c93-4221-898b-b85385f0b0ed
Pileio, Giuseppe
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Emsley, James W.
37c4ca71-60c9-4458-be6b-a575134933f2
Concistrè, Maria, De Luca, Giuseppina, Longeri, Marcello, Pileio, Giuseppe and Emsley, James W.
(2005)
The structure and conformations of 2-thiophenecarboxaldehyde obtained from partially averaged dipolar couplings.
ChemPhysChem, 6 (8), .
(doi:10.1002/cphc.200500190).
Abstract
The proton NMR spectra of samples of 2-thiophenecarboxaldehyde dissolved in a nematic liquid crystalline solvent, including those from all five singly labelled 13C 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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e-pub ahead of print date: 5 August 2005
Published date: 12 August 2005
Keywords:
Conformation analysis, Liquid crystals, NMR spectroscopy, Vibrational corrections
Identifiers
Local EPrints ID: 20766
URI: http://eprints.soton.ac.uk/id/eprint/20766
PURE UUID: b6c42ba5-728b-4e4a-a470-d405b6c0fe9e
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Date deposited: 28 Feb 2006
Last modified: 22 Feb 2025 03:06
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Contributors
Author:
Maria Concistrè
Author:
Giuseppina De Luca
Author:
Marcello Longeri
Author:
James W. Emsley
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