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The structure of 4,5,6,7-tetrafluoro-1H-benzotriazole in solid state and in solution

Dolores Santa María,Rosa M. Claramunt,Ibon Alkorta,José Elguero,Fco. Javier Zúñiga

Journal of Fluorine Chemistry（2016）

Cited 5|Views8
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Abstract
•Protropic barrier determination by 19F VT NMR of tetrafluorobenzotriazole.•N-unsubstituted tetrafluorobenzotriazole exists in solid state as the 1H-tautomer.•Intermolecular F⋯F contacts of cisoid type were found in the X-ray structure.
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Key words
Benzotriazole,Tautomerism,19F NMR,X-ray diffraction analysis,DFT calculations
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