Semiempirische LCAO-MO-SCF-Rechnungen zur Konformation und konformativen Beweglichkeit von 1,3-Dioxan-4,6-dionen

摘要

The total energies and dipole moments of some conformations of 2.2-dimethyl-1,3-dioxane-4,6-dione (Meldrum's acid) were calculated withPople's semiempiricalLCAO-MO-SCF-procedure (CNDO). The results are compared with the experimental dipole moments of 2.2-dimethyl-1.3-dioxane-4.6-dione and its alkyl derivatives. The unusual high differences in the experimental dipole moments of this series of compounds are explained by the assumption of different conformational equilibria. The proton affinity ofMeldrum's acid anion fits well into a series of calculated proton affinities of otherBrønstedacids