| Literature DB >> 26947581 |
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.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