Orientational Order of Two Fluoro- and Isothiocyanate-Substituted Nematogens by Combination of 13C NMR Spectroscopy and DFT Calculations | Zendy

Lucia Calucci | Zendy; Elisa Carignani | Zendy; Marco Geppi | Zendy; Sara Macchi | Zendy; Benedetta Mennucci | Zendy; Stanisław Urban | Zendy

Open Access

Orientational Order of Two Fluoro- and Isothiocyanate-Substituted Nematogens by Combination of ¹³C NMR Spectroscopy and DFT Calculations

Author(s) -

Lucia Calucci,

Elisa Carignani,

Marco Geppi,

Sara Macchi,

Benedetta Mennucci,

Stanisław Urban

Publication year - 2014

Publication title -

the journal of physical chemistry b

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.864

H-Index - 392

eISSN - 1520-6106

pISSN - 1520-5207

DOI - 10.1021/jp412565s

Subject(s) - nuclear magnetic resonance spectroscopy , spectroscopy , anisotropy , chemical shift , isothiocyanate , molecule , chemistry , density functional theory , moiety , two dimensional nuclear magnetic resonance spectroscopy , fluorine 19 nmr , nuclear magnetic resonance crystallography , nmr spectra database , materials science , crystallography , computational chemistry , spectral line , stereochemistry , organic chemistry , physics , optics , quantum mechanics , astronomy

Orientational order properties of two nematogens containing a fluoro- and isothiocyanate-substituted biphenyl moiety have been investigated by means of (13)C NMR spectroscopy. (13)C NMR spectra acquired on static samples under high-power (1)H-decoupling allowed both (13)C chemical shift anisotropies and (13)C-(19)F couplings to be measured. These data were used to determine the 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 the empirical Haller equation.

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