A comparison of proton-detected C-13 local field experiments with deuterium NMR at natural abundance for studying liquid crystals
Emsley, J.W., Lesot, P., De Luca, G., Lesage, A., Merlet, D. and Pileio, G. (2008) A comparison of proton-detected C-13 local field experiments with deuterium NMR at natural abundance for studying liquid crystals. Liquid Crystals, 35, (4), 443-464. (doi:10.1080/02678290801935887).
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Description/Abstract
A comparison is made between the information which can be derived on structure, conformation and orientational order of the molecules in a nematic liquid crystal 4-pentyl-4'-cyanobiphenyl (5CB) from the NMR spectra of the deuterium atoms at natural abundance (NAD NMR), and the two-dimensional proton-detected 13C local field experiment (PDLF). The nine residual quadrupolar splittings, Δν k , obtained experimentally have been compared with quadrupolar tensors and a geometry and conformational potentials calculated by the DFT method B3LYP/6-311G**. The PDLF experiment yielded 42 scaled 13C-1H residual dipolar couplings, kD CiHj . The scaling factor, k, is determined experimentally by comparing unscaled and scaled residual dipolar couplings in a sample of fluorobenzene dissolved in a nematic liquid crystalline solvent. The corrected residual dipolar couplings, D CiHj , are used to investigate the structure and rotational potentials about each bond in the molecule.
| Item Type: | Article |
|---|---|
| ISSNs: | 0267-8292 (print) |
| Related URLs: | |
| Keywords: | angle, orientational order, couplings, dipolar, 4-n-pentyl-4'-cyanobiphenyl, phases,proton-detected c-13 local field experiment, abundance, , conformational distribution, correlation spectroscopy, solvent, molecular structure determinations, spectral-analysis, deuterium nmr at natural |
| Subjects: | Q Science Q Science > QD Chemistry |
| Divisions: | University Structure - Pre August 2011 > School of Chemistry |
| Item ID: | 54447 |
| Date Deposited: | 05 Aug 2008 |
| Last Modified: | 01 Jun 2011 09:27 |
| Contributors: | Emsley, J.W. (Author) Lesot, P. (Author) De Luca, G. (Author) Lesage, A. (Author) Merlet, D. (Author) Pileio, G. (Author) |
| Date: | 4 April 2008 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/54447 |
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