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Do the molecules which form discotic liquid crystals have disc-like structures? The conformation of a simple model compound, 1,2-dihydroxydiacetylbenzene, determined from the NMR spectra of samples dissolved in liquid crystalline solvents

De Luca, G., Egan, M., Emsley, J.W., Foord, E.K., Longeri, M. and Pileio, G. (2008) Do the molecules which form discotic liquid crystals have disc-like structures? The conformation of a simple model compound, 1,2-dihydroxydiacetylbenzene, determined from the NMR spectra of samples dissolved in liquid crystalline solvents Liquid Crystals, 35, (2), pp. 205-212. (doi:10.1080/02678290701824207).

Record type: Article

Abstract

Many discotic mesogens are molecules with a central aromatic ring with adjacent alkylcarboxylate substituents. The simplest such molecule, 1,2-dihydroxydiacetylbenzene, which is not mesogenic, is studied by NMR spectroscopy as a solute in a nematic solvent. The spectra are analysed to give sets of residual dipolar couplings, Dij , which are then used to test models for the conformation adopted by the acetate side groups. The conformations and geometry of an isolated molecule are calculated by the ab initio MP2/6-311G method and also by the DFT approach using the B3LYP functional with the 6-311++G** basis set. The quantum chemical calculations find that the minimum energy conformer has the acetate groups rotated in opposite directions out of the ring plane, and this kind of structure is also consistent with the NMR data.

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More information

Published date: 2 February 2008
Keywords: model compound, conformation, styrene, nmr, discotic mesogen

Identifiers

Local EPrints ID: 54443
URI: http://eprints.soton.ac.uk/id/eprint/54443
ISSN: 1358-314X
PURE UUID: 03064b2f-6895-4752-bdf5-c5b406467ae4
ORCID for G. Pileio: ORCID iD orcid.org/0000-0001-9223-3896

Catalogue record

Date deposited: 05 Aug 2008
Last modified: 17 Jul 2017 14:35

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Contributors

Author: G. De Luca
Author: M. Egan
Author: J.W. Emsley
Author: E.K. Foord
Author: M. Longeri
Author: G. Pileio ORCID iD

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