Resonant inelastic soft-x-ray scattering spectra at the N1s and C1s edges of poly(pyridine-2,5-diyl)

TL;DR

This study investigates the resonant inelastic soft-x-ray scattering spectra of poly(pyridine-2,5-diyl) at N1s and C1s edges, combining experimental measurements with molecular orbital calculations to analyze electronic structure and isomeric effects.

Contribution

It provides the first combined experimental and theoretical analysis of the resonant inelastic spectra of this polymer, revealing isomeric dependence and electron orbital behavior.

Findings

Depletion of p electron bands consistent with symmetry rules

Nitrogen spectra dominated by lone pair n orbital emission

Preference for two isomers based on spectral comparison

Abstract

Resonant inelastic scattering measurements of poly(pyridine-2,5-diyl) have been performed at the N1s and C1s edges using synchrotron radiation. For comparison, molecular orbital calculations of the spectra have been carried out with the repeat unit as a model molecule of the polymer chain. The resonant emission spectra show depletion of the p electron bands which is consistent with symmetry selection and momentum conservation rules. The depletion is most obvious in the resonant inelastic scattering spectra of carbon while the nitrogen spectra are dominated by lone pair n orbital emission of s symmetry and are less excitation energy dependent. By comparing the measurements to calculations an isomeric dependence of the resonant spectra is found giving preference to two of the four possible isomers in the polymer.