All-electron ab initio Hartree-Fock (RHF) calculations have been carried out to investigate the ketoienol equilibrium of phloroglucinol. The calculations predict that the enol form of phloroglucinol, 1,3,5-benzenetriol, is by far the most stable of the two. This is confirmed by NMR spectra taken on phloroglucinol.A comparison of the keto enol form transformation of phloroglucinol with that of the phenol system shows that the keto form of phloroglucinol, 1,3,5-cyclohexanetrion, is more abundant in the phloroglucinol system, and the keto form of phenol, 2,4-cyclohexadien-l-on, in the phenol system.
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