Abstract
The SPASIBA potential energy function has been extended to conjugated aldehydes. Molecular structures, conformational energies, moments of inertia, dipole moments and vibrational wavenumbers have all been examined. The tested molecules are ethandial (glyoxal), propenal (acrolein), 2-methylpropenal (methacrolein) and some of their deuterated analogs. The parameters of the force field were developed in order to reproduce experimental values: structures, conformational energies and vibrational wavenumbers (minimization of the standard deviation between observed and calculated vibrational wavenumbers). A set of 30 independent force constants was found to be sufficient to describe correctly the structure and vibrational wavenumbers. The average r.m.s errors is 15.25 cm −1.
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