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), 205-212. (doi:10.1080/02678290701824207).

Download

Full text not available from this repository.

Description/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.

Item Type: Article
ISSNs: 0267-8292 (print)
Related URLs:
Keywords: model compound, conformation, styrene, nmr,discotic mesogen
Subjects: Q Science
Q Science > QD Chemistry
Divisions: University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 54443
Date Deposited: 05 Aug 2008
Last Modified: 27 Mar 2014 18:37
URI: http://eprints.soton.ac.uk/id/eprint/54443

Actions (login required)

View Item View Item