The energetics of the isomeric anthrols

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Abstract
We report the results of geometry optimized MP2(FULL)/6-31G(d) quantum chemical calculations with zero-point vibrational energies and thermal corrections of the isomeric 1-, 2- and 9-anthrols and the tautomeric anthrone. We find that 1- and 2-anthrols have nearly the same enthalpy of formation and are some 6 kJ mol−1 more stable than their 9-isomer in accord with intuition based on steric hindrance. We find that anthrone is more stable than 9-anthrol by 13.7 ± 6.4 kJ mol−1, in satisfactory agreement with the value of 23 ± 8 kJ mol−1 suggested elsewhere by experiment and its associated analysis.