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The structure of acrolein in a liquid crystal phase

The structure of acrolein in a liquid crystal phase
The structure of acrolein in a liquid crystal phase
The H-1 NMR spectrum of a sample of acrolein dissolved in the nematic liquid crystal phase 152 has been analysed to yield 18 dipolar couplings between all the magnetic nuclei in the molecule; moreover, the C-13 and C-13[H-1] NMR spectra of a sample of acrolein in CDCl3 were recorded and analysed to determine the indirect J(ij) couplings. The data were used to obtain the relative positions of the carbon and hydrogen atoms, assuming that these are independent of the conformations generated by rotation around the C-C bond through an angle phi, and to obtain a probability distribution P(phi). It has been found that in the liquid phase, the distribution is a maximum at the trans form whereas the abundance of the cis form is significantly smaller compared with that found by microwave spectroscopy or high level quantum mechanical calculations. Such calculations produced also a suitable force field needed to develop suitable strategies for vibrational correction procedure in the case of flexible molecules.
conformation analysis, liquid crystals, nmr spectroscopytrans-acrolein, cis-acrolein, nmr-spectra, spectroscopy, molecules, abinitio, glyoxal
0947-6539
3599-3608
Celebre, G.
75851a36-1291-4c3c-bea7-b1442d0016b0
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
Celebre, G.
75851a36-1291-4c3c-bea7-b1442d0016b0
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

Celebre, G., Concistrè, M., De Luca, G., Longeri, M., Pileio, G. and Emsley, J.W. (2005) The structure of acrolein in a liquid crystal phase. Chemistry - A European Journal, 11 (12), 3599-3608. (doi:10.1002/chem.200401059).

Record type: Article

Abstract

The H-1 NMR spectrum of a sample of acrolein dissolved in the nematic liquid crystal phase 152 has been analysed to yield 18 dipolar couplings between all the magnetic nuclei in the molecule; moreover, the C-13 and C-13[H-1] NMR spectra of a sample of acrolein in CDCl3 were recorded and analysed to determine the indirect J(ij) couplings. The data were used to obtain the relative positions of the carbon and hydrogen atoms, assuming that these are independent of the conformations generated by rotation around the C-C bond through an angle phi, and to obtain a probability distribution P(phi). It has been found that in the liquid phase, the distribution is a maximum at the trans form whereas the abundance of the cis form is significantly smaller compared with that found by microwave spectroscopy or high level quantum mechanical calculations. Such calculations produced also a suitable force field needed to develop suitable strategies for vibrational correction procedure in the case of flexible molecules.

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More information

Published date: 6 June 2005
Keywords: conformation analysis, liquid crystals, nmr spectroscopytrans-acrolein, cis-acrolein, nmr-spectra, spectroscopy, molecules, abinitio, glyoxal

Identifiers

Local EPrints ID: 20755
URI: http://eprints.soton.ac.uk/id/eprint/20755
ISSN: 0947-6539
PURE UUID: 90673fe2-88a2-4853-94cc-cef9979d190b
ORCID for G. Pileio: ORCID iD orcid.org/0000-0001-9223-3896

Catalogue record

Date deposited: 02 Mar 2006
Last modified: 12 Nov 2022 02:38

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Contributors

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

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