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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.

Michał Leszek Chodkiewicz1, Barbara Olech1, Kunal Kumar Jha2

  • 1Biological and Chemical Research Centre, Department of Chemistry, University of Warsaw, Żwirki i Wigury 101, Warszawa, Warszawa 02-089, Poland.

Iucrj
|July 30, 2024
PubMed
Summary
This summary is machine-generated.

Hirshfeld atom refinement (HAR) was applied to electron diffraction data for the first time, showing minimal impact on hexagonal ice (Ih) structure due to dynamical scattering effects. Improved accuracy requires modeling these dynamical effects.

Keywords:
Hirshfeld atom refinementdynamical refinementdynamical scattering effectselectron diffractionhexagonal icekinematical HAR

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Area of Science:

  • Crystallography
  • Materials Science
  • Quantum Chemistry

Background:

  • Accurate determination of hydrogen atom positions is crucial in structural analysis.
  • Spherical atomic models limit precision in X-ray crystallography; asphericity effects are less studied in electron diffraction.
  • Hirshfeld atom refinement (HAR) utilizes quantum mechanical calculations for accurate electron density description.

Purpose of the Study:

  • To apply Hirshfeld atom refinement (HAR) to kinematical electron diffraction data for the first time.
  • To investigate the impact of HAR on the structural parameters of hexagonal ice (Ih).
  • To compare HAR results with the independent atom model (IAM) and neutron diffraction data.

Main Methods:

  • Application of Hirshfeld atom refinement (HAR) to kinematical electron diffraction data.
  • Comparison of results with the independent atom model (IAM) refinement.
  • Analysis of O-H bond length accuracy against reference neutron diffraction data.
  • Investigation of dynamical scattering effects through extinction correction and dynamical refinement.

Main Results:

  • HAR resulted in minor O-H bond length shortening (0.01 Å) compared to IAM in kinematical refinement.
  • Differences in O-H bond lengths between kinematical refinements and neutron data were larger for HAR (0.046 Å) than IAM (0.044 Å).
  • Dynamical scattering effects significantly influenced refinement results, with dynamical refinement improving IAM accuracy to 0.021 Å.

Conclusions:

  • While HAR has potential for electron diffraction, its benefits are currently overshadowed by dynamical scattering effects.
  • Modeling dynamical scattering is essential for realizing the full potential of HAR in electron diffraction.
  • Current software limitations prevent simultaneous HAR and dynamical refinement.