Vibrational Spectroscopy Criteria to Determine alpha-Pyridyl Adsorbed on Transition Metal Surfaces
- 化学化工－已发表论文 
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 a-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 alpha-pyridyl were determined. Our results show that on these metal surfaces alpha-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 a-pyridyl adsorbed on metal surface.