Document Detail


Orientational Order of Two Fluoro- and Isothiocyanate-Substituted Nematogens by Combination of 13C NMR Spectroscopy and DFT Calculations.
MedLine Citation:
PMID:  24605890     Owner:  NLM     Status:  Publisher    
Abstract/OtherAbstract:
Orientational order properties of two nematogens containing a fluoro- and isothiocyanate-substituted biphenyl moiety have been investigated by means of 13C NMR spectroscopy. 13C NMR spectra acquired on static samples under high-power 1H-decoupling allowed both 13C chemical shift anisotropies and 13C-19F couplings to be measured, and used to determine local principal order parameter and biaxiality for the different rigid fragments of the molecules. To this aim, advanced DFT methods for the calculation of geometrical parameters and chemical shift tensors were used. The orientational order parameters obtained by NMR have been critically compared with those obtained by dielectric spectroscopy. Trends of order parameters with temperature have been analyzed in terms of both Mean Field Theory and empirical Haller equation.
Authors:
Lucia Calucci; Elisa Carignani; Marco Geppi; Sara Macchi; Benedetta Mennucci; Stanislaw Urban
Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2014-3-7
Journal Detail:
Title:  The journal of physical chemistry. B     Volume:  -     ISSN:  1520-5207     ISO Abbreviation:  J Phys Chem B     Publication Date:  2014 Mar 
Date Detail:
Created Date:  2014-3-10     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  101157530     Medline TA:  J Phys Chem B     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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