Internal rotation barriers and IR and Raman spectra of 4-(dimethylamino) cinnamaldehyde, 4-(dimethylamino)cinnamic acid, and analagously substituted benzaldehyde and benzoic acid in gas phase and aqueous phases were calculated at the DFT level using the B3LYP density functional and several different basis sets up to 6311G**. Comparison of calculated Raman spectra and experiment suggests that there are several in-plane vibrational modes that may be reponsible for enhancement of the SERS spectrum (with Ag colloid) of these species.

Theoretical investigation of internal rotation barriers and vibrational spectra of 4-(dimethylamino) cinnamaldehyde and related species

243rd National Meeting (2012)

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