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http://dx.doi.org/10.5012/bkcs.2013.34.2.470

Surface-Enhanced Raman Scattering and DFT Study of 4,4'-Biphenyldithiol on Silver Surface  

Lee, Yu Ran (Department of Chemistry and Institute for Molecular Science and Fusion Technology, College of Natural Sciences, Kangwon National University)
Kim, Myung Soo (Department of Chemistry, Seoul National University)
Kwon, Chan Ho (Department of Chemistry and Institute for Molecular Science and Fusion Technology, College of Natural Sciences, Kangwon National University)
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.2, 2013 , pp. 470-474 More about this Journal
Abstract
Surfaced-enhanced Raman scattering (SERS) of 4,4'-biphenyldithiol (BPDT) has been investigated at a silver island film. Ordinary Raman (OR) spectra of neat sample in solid state and in basic solution have also been taken for comparison. The spectral feature in the SERS spectrum was similar to that for the OR spectrum in basic solution, except for the broadening of ring stretching bands indicative of the presence of surface-phenyl ring $\pi$ interaction. In contrast, only absence of the C-H stretching band with very small Raman scattering cross-section seemed not pertinent in judging the definitive orientation of molecule. The observed vibrational bands in the SERS spectrum have been assigned by referring to the normal modes and wavenumbers from density functional theory (DFT) calculations of the simple model as 4,4'-biphenyldithiolates bound to two Ag atoms at the both ends. Excellent agreement between the experimental and the calculated results was achieved, which is remarkable considering the level of theory applied.
Keywords
SERS; Biphenyldithiol (BPDT); DFT; Silver island film;
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