Abstract

High resolution X-ray photoelectron spectra of a series of substituted pyridines (pyridine, 2-fluoropyridine, and 2,6-difluoropyridine) have been recorded and rationalized by means of a quantum mechanical approach based on the density functional theory including vibronic effects at the Franck-Condon level. The significant chemical shifts of the C1s binding energies induced by fluorine atoms are reproduced quantitatively by our computational model, as well as the vibrational fine structure and the band shapes. Nonsymmetric normal modes play an important role due to the core-hole localization in the presence of equivalent carbon atoms in pyridine and 2,6-difluoropyridine.

Full Text
Paper version not known

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call