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The 1H NMR spectrum of pyrazole in a nematic phase |
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| Authors: | Patricio Provasi María Luisa Jimeno Ibon Alkorta Felipe Reviriego José Elguero Jukka Jokisaari |
| Affiliation: | 1. Physics Department, University of Northeast, Corrientes, Argentina;2. CENQUIOR (CSIC), Madrid, Spain;3. Instituto de Química Médica (CSIC), Madrid, Spain;4. NMR Research Group, University of Oulu, Oulu, Finland |
| Abstract: | The experimental 1H nuclear magnetic resonance (NMR) spectrum of 1H‐pyrazole was recorded in thermotropic nematic liquid crystal N‐(p‐ethoxybenzylidene)‐p‐butylaniline (EBBA) within the temperature range of 299–308 K. Two of three observable dipolar DHH‐couplings appeared to be equal at each temperature because of fast prototropic tautomerism. Analysis of the Saupe orientational order parameters using fixed geometry determined by computations and experimental dipolar couplings results in a situation in which the molecular orientation relative to the magnetic field (and the liquid crystal director) can be described exceptionally by a single parameter. Copyright © 2016 John Wiley & Sons, Ltd. |
| Keywords: | D couplings 1H‐pyrazole DFT calculations tautomerism orientational order |