Theoretical study on 4-(dimethylamino)cinnamaldehyde and related species is reported. Internal rotation barriers, IR, and Raman spectra were calculated in both gas phase and water solution via dft methods, with several basis sets up to 6-311G** Results indicate that the trans isomer is more stable than the cis; interconversion of cis and trans isomers is not energetically favored at room temperature. Both isomers of the aldehyde and the corresponding acid may coexist and be present in the observed spectrum. Observed SERS spectra show strong enhancement associated with Raman shifts in the vicinity of 500, 1192, 1263, 1316, 1547, and 1608 cm-1. The corresponding vibrational modes are described, along with a possible mechanism for coupling to a metal nanosurface.

Theoretical investigation of internal rotation barriers and Raman spectra of 4-(dimethylamino)cinnamladehyde

243rd National Meeting (2012)

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