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On the structure refinement of metal complexes against 3D electron diffraction data using multipolar scattering

Laura Pacoste1, Vladislav Mikhailovich Ignat'ev2, Paulina Maria Dominiak2

  • 1Department of Materials and Environmental Chemistry, Stockholm University, Stockholm, Sweden.

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|August 15, 2024
PubMed
Summary

Accurate modelling of electron density using the transferable aspherical atom model (TAAM) significantly improves crystal structure refinement of organometallic complexes from 3D electron diffraction (ED) data. TAAM provides better charge distribution insights than the independent atom model (IAM).

Keywords:
3D ED3D electron diffractionTAAMcharge density distribution modellingelectron crystallographyindependent atom model limitationsorganometallic complexesquantum crystallographytransferable aspherical atom model

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Area of Science:

  • Crystallography
  • Materials Science
  • Computational Chemistry

Background:

  • Accurate electron density modelling is crucial for crystal structure refinement, especially for organometallic complexes.
  • Traditional methods like the independent atom model (IAM) may not fully capture the electron density distribution in complex structures.
  • 3D electron diffraction (3D ED) offers a powerful tool for determining crystal structures, but its accuracy depends on reliable scattering factor models.

Purpose of the Study:

  • To investigate and compare different electron density modelling methods for refining organometallic complexes using 3D ED data.
  • To evaluate the effectiveness of the transferable aspherical atom model (TAAM) against the IAM for iron(III) complexes.
  • To assess the impact of accurate scattering factor modelling on electrostatic potential and structural refinement.

Main Methods:

  • Refinement of iron(III) acetylacetonate (FeAcAc) using both IAM and TAAM approaches.
  • TAAM refinement utilized multipolar parameters and custom-derived scattering factors from DFT calculations for Fe-O coordination.
  • Comparison of refinement results based on R1 values, goodness-of-fit (GooF), and Fourier difference maps for both 3D ED and SCXRD data.

Main Results:

  • TAAM significantly improved crystal structure refinement for both 3D ED and SCXRD data, evidenced by lower R1 values and better GooF.
  • TAAM provided a more accurate representation of the electron density and electrostatic potential compared to IAM, especially for the iron(III) center.
  • Improvements were most pronounced in the low-resolution data range for 3D ED, indicating better modelling of electron distribution.
  • TAAM refinement resulted in more realistic thermal ellipsoids, aligning better with SCXRD results.

Conclusions:

  • The transferable aspherical atom model (TAAM) is highly effective for improving the crystal structure refinement of organometallic complexes using 3D electron diffraction (3D ED) data.
  • Accurate modelling of electron density and scattering factors, particularly for metal centers, is essential for reliable structural analysis with 3D ED.
  • TAAM offers a promising approach for detailed charge distribution analysis in complex molecular structures, enhancing the capabilities of 3D ED.