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The 1H NMR spectrum of pyrazole in a nematic phase

AuthorsProvasi, P.; Jimeno, M. Luisa ; Alkorta, Ibon ; Reviriego, Felipe ; Elguero, José ; Jokisaari, J.
D couplings
DFT calculations
Orientational order
Issue Date2016
PublisherJohn Wiley & Sons
CitationMagnetic Resonance in Chemistry: 637-640 (2016)
AbstractThe experimental H 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 D-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.
Publisher version (URL)http://dx.doi.org/10.1002/mrc.4422
Identifiersdoi: 10.1002/mrc.4422
issn: 0749-1581
e-issn: 1097-458X
Appears in Collections:(CENQUIOR) Artículos
(IQM) Artículos
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