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rα Structures of partially oriented pentafluorobenzenes C6F5X (X = H, Cl, I) as determined from 19F NMR spectra with 13C satellites

✍ Scribed by Abir Haloui; Ezzeddine Haloui

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
170 KB
Volume
49
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The ^19^F spectra with natural‐abundance carbon‐13 satellites of C~6~F~5~X (X = H, Cl or I) in ZLI 1695 liquid crystal were analysed. Excluding fluorine‐fluorine dipolar coupling constants from the fitting, the vibrationally corrected structures of these molecules were derived and compared with those calculated at DFT/B3LYP level of theory with the aug‐cc‐pVTZ basis set. The results show that pentafluorobenzene did not exhibit noticeable distortion of the aromatic ring, while chloropentafluorobenzene and iodopentafluorobenzene molecules showed some deformations in their determined structures. Relative anisotropies of F–F couplings have been deduced with accuracy for C~6~F~5~H molecule. Due to uncertainties in structure determination of C~6~F~5~Cl and C~6~F~5~I molecules, it was not possible to obtain precise values for all the corresponding anisotropies. In addition, it was found that the orientation of these molecules in the solvent used can be qualitatively explained in terms of dispersion forces. Copyright © 2011 John Wiley & Sons, Ltd.

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