Orientation of thiophenol adsorbed on silver determined by nonlinear vibrational spectroscopy of the carbon skeleton

Mani AA; Schultz ZD; Caudano Y; Champagne B; Humbert C; Dreesen L; Gewirth AA; White JO; Thiry PA; Peremans A

Journal of Physical Chemistry B, Vol.108, No.41, 16135-16138, 2004

Mani AA, Schultz ZD, Caudano Y, Champagne B, Humbert C, Dreesen L, Gewirth AA, White JO, Thiry PA, Peremans A

The orientation of thiophenol adsorbed on silver is determined by comparing ab initio calculated and experimental sum-frequency generation (SFG) spectra measured between 9 and 20 mum using a tandem KTP/CdSe optical parametric oscillator. The molecule S-C bond is tilted similar to37degrees from the surface normal with the aromatic ring plane perpendicular to the surface.