DOI: 10.1016/j.jfluchem.2016.10.013

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

This work reports the behavior in solution and in the solid-state of the title compound, a known but neglected benzotriazole. In solution, we have measured the prototropic barrier corresponding to the N1H/N3H tautomerism. In the solid-state, we have determined the X-ray molecular structure and the NMR chemical shifts. For both states and both properties (geometry and chemical shifts), theoretical calculations at the B3LYP/6-311++G(d,p) level proved invaluable.