Citation: SU Shu, HUANG Rong, ZHAO Liu-Bin, WU De-Yin, TIAN Zhong-Qun. Vibrational Spectroscopy Criteria to Determine α-Pyridyl Adsorbed on Transition Metal Surfaces[J]. Acta Physico-Chimica Sinica, ;2011, 27(04): 781-792. doi: 10.3866/PKU.WHXB20110418 shu

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

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 Date: 29 October 2010
Available Online: 8 March 2011
Fund Project: 国家自然科学基金(20973143, 91027009) (20973143, 91027009)国家重点基础研究发展规划(973) (2007CB815303, 2009CB930703) (973) (2007CB815303, 2009CB930703)厦门大学(2010121020) (2010121020)国家科学人才培养基金(J1030415)资助项目 (J1030415)

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.
- Infrared spectroscopy,
- Surface-enhanced Raman spectroscopy,
- Pyridine,
- α-Pyridyl
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