The structure of 4,5,6,7-tetrafluoro-1H-benzotriazole in solid state and in solution
2016
Abstract 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.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
46
References
5
Citations
NaN
KQI