Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (04): 781-792.doi: 10.3866/PKU.WHXB20110418

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Vibrational Spectroscopy Criteria to Determine α-Pyridyl Adsorbed on Transition Metal Surfaces

SU Shu, HUANG Rong, ZHAO Liu-Bin, WU De-Yin, TIAN Zhong-Qun   

  1. State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China
  • Received:2010-10-29 Revised:2011-01-20 Published:2011-03-29
  • Contact: WU De-Yin E-mail:dywu@xmu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (20973143, 91027009), National Key Basic Research Program of China (973) (2007CB815303, 2009CB930703), Xiamen University, China (2010121020), and National Found for Fostering Talents of Basic Science, China (J1030415).

Abstract:

Density functional theory calculations at the B3LYP/6-311+G**/LANL2DZ(metal) level were used to predict the infrared (IR) and Raman spectra for pyridine and α-pyridyl upon interaction with platinum (Pt), palladium (Pd), rhodium (Rh), and nickel (Ni) clusters. After carefully comparing the simulated IR and Raman spectra with the corresponding experimental spectra from literature, the characteristic frequencies for the metal surface adsorbed pyridine and α-pyridyl were determined. Our results show that on these metal surfaces α-pyridyl has a far lower Raman activity compared with pyridine, but their characteristic frequencies have comparable IR intensities. This is the reason why different adsorption configurations are proposed for the IR and the surface-enhanced Raman spectra (SERS). Our results indicate that IR spectroscopy is an effective tool to detect α-pyridyl adsorbed on metal surface.

Key words: Infrared spectroscopy, Surface-enhanced Raman spectroscopy, Pyridine, α-Pyridyl

MSC2000: 

  • O641