Orientation of Thiophenol Adsorbed on Silver Determined by Nonlinear Vibrational Spectroscopy of the Carbon Skeleton

• Published in: The journal of physical chemistry. B Vol. 108; no. 41; pp. 16135 - 16138
• Main Authors: Mani, A. A, Schultz, Z. D, Caudano, Y, Champagne, B, Humbert, C, Dreesen, L, Gewirth, A. A, White, J. O, Thiry, P. A, Peremans, A
• Format: Journal Article Web Resource
• Language: English
• Published: American Chemical Society 14.10.2004
• Subjects: Chemical Physics; Condensed Matter; Materials Science; Optics; Physical, chemical, mathematical & earth Sciences; Physics; Physique; Physique, chimie, mathématiques & sciences de la terre
• ISSN: 1520-6106; 1520-5207; 1520-5207
• DOI: 10.1021/jp037661d

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 μm using a tandem KTP/CdSe optical parametric oscillator. The molecule S−C bond is tilted ∼37° from the surface normal with the aromatic ring plane perpendicular to the surface.