Abstract
The MM3 force field has been extended to cover compounds in which a carbonyl group (aldehyde or ketone) is conjugated with either a double bond or a benzene ring. Molecular structures, conformational energies, moments of inertia, dipole moments, and vibrational spectra have all been examined. The agreement with experiment is mostly good, although for the dipole moments somewhat less so, because induced moments are not taken into account. The vibrational spectra have been calculated for four compounds, and over this set, the average r.m.s. error is 39 cm −1.
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