Abstract
Ab initio and semiempirical (AM1) molecular orbital calculations are reported on the relative energies of the tautomers and conformations of 1,3-cyclohexanedione (CHD) and 1,3-propanedione (PPD) used as a model, as well as their energies of association. Small basis set HF calculations make predictions of the relative energise of the monomers that differ the larger HF and MP2 calculations. The AMI calculations are in general agreement with the better ab initio results for the monomers
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