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A New Combined Computational and Experimental Approach to Characterize Photoactive Conjugated 3D Polymers.

Catherine Mollart1, Patrick Heasman1, Ellena Sherrett1

  • 1Department of Chemistry, Lancaster University, Bailrigg, Lancaster, LA1 4YB, UK.

Small (Weinheim an Der Bergstrasse, Germany)
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Summary

A new computational protocol reveals detailed structures of amorphous materials from experimental spectra. This method enhances understanding of molecular and electronic properties, aiding in the development of advanced materials.

Keywords:
CMPselectronic structure calculationsphoto‐active materialspolymersspectroscopystructure elucidationstructure‐property relationships

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Area of Science:

  • Computational chemistry
  • Materials science
  • Spectroscopy

Background:

  • Amorphous materials present challenges in structural elucidation due to their disordered nature.
  • Understanding local and long-range structures is crucial for correlating structure with material properties.

Purpose of the Study:

  • To propose a novel computational protocol for detailed structural analysis of amorphous materials.
  • To link experimental spectra (IR, NMR, UV-vis) with oligomeric-scale structures.
  • To develop structure-property relationships in amorphous polymers.

Main Methods:

  • Development and application of the Ambuild code for growing kinetically-controlled oligomeric clusters.
  • Statistical analysis of generated clusters to identify prevalent structural motifs and morphologies.
  • Performing electronic structure calculations to predict spectra from representative structures.
  • Synthesis and characterization of pyrene-based conjugated microporous polymers (CMPs) as a test case.

Main Results:

  • The protocol successfully elucidated oligomeric-scale detail from experimental spectra.
  • Computationally derived spectra showed good agreement with experimental IR, NMR, and UV-vis data.
  • UV-vis spectroscopy proved particularly sensitive to longer-range structural motifs on an oligomeric scale.
  • The method provided significant structural insight into the synthesized CMPs at a reasonable computational cost.

Conclusions:

  • The proposed computational protocol offers a tractable approach to understanding amorphous material structures.
  • The protocol enables the identification of structural origins for spectral features, facilitating structure-property relationship development.
  • UV-vis spectroscopy is a powerful tool for probing longer-range order in amorphous polymers using this protocol.