The electronic structure of poly(pyridine-2,5-diyl) investigated by soft x-ray absorption and emission spectroscopies

TL;DR

This study investigates the electronic structure of poly(pyridine-2,5-diyl) using advanced X-ray spectroscopies and molecular orbital calculations, revealing isomeric effects and electron band behaviors.

Contribution

It provides detailed spectroscopic analysis combined with theoretical modeling to understand the electronic properties of poly(pyridine-2,5-diyl).

Findings

No significant spectral differences for different isomeric geometries in absorption spectra.

Resonant spectra show isomeric dependence, unlike nonresonant spectra.

Resonant emission spectra reveal depletion of π electron bands, especially in carbon spectra.

Abstract

The electronic structure of the poly-pyridine conjugated polymer has been investigated by resonant and nonresonant inelastic X-ray scattering and X-ray absorption spectroscopies using synchrotron radiation. The measurements were made for both the carbon and nitrogen contents of the polymer. The analysis of the spectra has been carried out in comparison with molecular orbital calculations taking the repeat-unit cell as a model molecule of the polymer chain. The simulations indicate no significant differences in the absorption and in the non-resonant X-ray scattering spectra for the different isomeric geometries, while some isomeric dependence of the resonant spectra is predicted. The resonant emission spectra show depletion of the {\pi} electron bands in line with symmetry selection and momentum conservation rules. The effect is most vizual for the carbon spectra; the nitrogen spectra are dominated by lone pair n orbital emission of {\sigma} symmetry and are less frequency dependent.