Journal
JOURNAL OF FLUORINE CHEMISTRY
Volume 155, Issue -, Pages 62-71Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jfluchem.2013.05.005
Keywords
Perfluoroheteroaromatic; Nucleophilic aromatic substitution; Perfluoroquinoline; NMR spectroscopy
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Reaction of perfluoroquinoline 1 and perfluoroisoquinoline 2 with benzylamine gave mono- and diaminated quinoline and isoquinoline systems, respectively, depending upon the reaction conditions by selective SNAr processes. Optimised model geometries of the aminated derivatives at MP2/6-31G* were in very good agreement with available X-ray crystallographic data and were used to compute F-19 and C-13 GIAO-NMR shifts. Comparison with observed F-19 and C-13 NMR shifts give excellent correlations, indicating that F-19 and C-13 GIAO-NMR computations are powerful tools in structurally identifying polyfunctional, polycyclic perfluoroheteroaromatic compounds and aiding NMR resonance assignment. (C) 2013 Elsevier B.V. All rights reserved.
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