Literature DB >> 26947581

The (1) H NMR spectrum of pyrazole in a nematic phase.

Patricio Provasi1, María Luisa Jimeno2, Ibon Alkorta3, Felipe Reviriego3, José Elguero3, Jukka Jokisaari4.   

Abstract

The experimental (1) 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 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. Copyright © 2016 John Wiley & Sons, Ltd.

Entities:  

Keywords:  1H-pyrazole; D couplings; DFT calculations; orientational order; tautomerism

Year:  2016        PMID: 26947581     DOI: 10.1002/mrc.4422

Source DB:  PubMed          Journal:  Magn Reson Chem        ISSN: 0749-1581            Impact factor:   2.447


  1 in total

Review 1.  Revisiting the Structure and Chemistry of 3(5)-Substituted Pyrazoles.

Authors:  Alina Secrieru; Paul Michael O'Neill; Maria Lurdes Santos Cristiano
Journal:  Molecules       Date:  2019-12-20       Impact factor: 4.411

  1 in total

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