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Vibrational and Surface-Enhanced Raman Spectra of 1,6-Diphenyl-1,3,5-hexatriene

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Abstract:

The vibrational spectra and surface-enhanced Raman scattering (SERS) of 1,6-diphenyl-1,3,5-hexatriene (DPH) are discussed. The fundamental vibrational frequencies, overtones, and combinations observed in the infrared and Raman spectra of DPH are reported. The interpretation of the observed vibrational spectra was supported by a complete geometry optimization, followed by vibrational frequency and intensity computations for the cis- and trans- isomers of the DPH using density functional theory at the B3LYP/6-31G(d,p) level of theory. Because the molecule is photo-chemically active on Ag metal surfaces, the best SERS results for silver islands were obtained at low temperature and low energy density of the exciting laser line. DPH SERS on Au films was obtained at room temperature.

Keywords: INFRARED SPECTROSCOPY; RAMAN SPECTROSCOPY; SERS; SURFACE-ENHANCED RAMAN SCATTERING

Document Type: Research Article

DOI: http://dx.doi.org/10.1366/000370207781745856

Affiliations: 1: Laboratory of Luminescence and Molecular Structure, Department of Chemistry, Faculty of Science, University of Chile, Casilla 653, Santiago-Chile 2: Materials and Surface Science Group, Faculty of Sciences, University of Windsor, Windsor, ON, Canada, N9B 3P4. raroca1@cogeco.ca

Publication date: September 1, 2007

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