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The structure and molecular vibrations of 4-acetyl-3(5)-amino-5(3)-methylpyrazole have been investigated by quantum chemical calculations and vibrational spectroscopy. The calculations predicted a predominance of the 5-amino-3-methyl form in the tautomeric equilibrium, however, the energy difference between the two tautomers is rather small, 2 kJ/mol at the B3-LYP/6-311++G** level of the theory. The...
Measurements via different techniques of the crystal of benzoic acid have led to conflicting conceptions of tautomerism: statistical disorder for diffraction; semiclassical jumps for relaxometry; quantum states for vibrational spectroscopy. We argue that these conflicts follow from the prejudice that nuclear positions and eigenstates are pre-existing to measurements, what is at variance with the principle...
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