Abstract
A simplified in-plane overlay valence force field has been developed for some benzene derivatives that have unsaturated substituents. The molecules used in the optimization of the force constants are benzene, styrene, benzaldehyde, ethynylbenzene and m- and p-diethynylbenzene. The force field comprises 57 force constants, out of which 33 have been transferred from our other overlay calculations and 24 are optimized on about 600 experimental frequencies, giving an rms frequency deviation of 10.5 cm −1 which includes the CH stretching vibrations. Some revisions in the assignments have been made. For comparison a fully independent overlay force field has been optimized for some methyl substituted benzenes using the same approximations in the force field. The transferability of force constants and limitations of the transferability are discussed.
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