Transformation of Pyridine to α-Pyridyl on W(110) As Probed by Vibrational Spectroscopy: Experiments and Calculations

Using infrared spectroscopy and ab initio electronic structure calculations, we can make a conclusive assignment of the vibrational spectrum of pyridine adsorbed on W(110) and monitor its transformation to α-pyridyl. The assignments are further corroborated using isotopic 15 N vibrational shifts. We find that the pyridine molecule is already tilted edgewise prior to the transformation, and both the pyridine and the α-pyridyl species have their molecular planes perpendicular to the surface.