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Exploring charge density analysis in crystals at high pressure: data collection, data analysis and advanced

Nicola Casati1, Alessandro Genoni2, Benjamin Meyer2

  • 1Swiss Light Source, Material Science Beamline, Paul Scherrer Institute, Villigen, Switzerland.

Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
|August 2, 2017
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Summary

Determining electron density distribution in crystals under high pressure is a new challenge. This study explores the methods and potential pitfalls for analyzing charge density in syn-1,6:8,13-biscarbonyl[14]annulene at high pressure.

Keywords:
X-ray-constrained wavefunctionscharge densityhigh pressure diffractionmultipolar model

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Area of Science:

  • Crystallography
  • Materials Science
  • Quantum Chemistry

Background:

  • Electron density distribution analysis is crucial for understanding chemical bonding.
  • Advancements in X-ray and neutron diffraction, alongside theoretical models, have enabled accurate charge density studies.
  • New challenges include probing finer details of electron density, simultaneous charge and spin density refinement, and studying crystals under perturbation.

Purpose of the Study:

  • To investigate the requirements and challenges of experimental charge density determination at high pressure.
  • To analyze the specific case of syn-1,6:8,13-biscarbonyl[14]annulene under high-pressure conditions.
  • To propose new modeling techniques for extracting information from limited high-pressure charge density data.

Main Methods:

  • High-pressure X-ray diffraction experiments.
  • Charge density modeling and refinement.
  • Analysis of experimental data quality and necessary corrections.

Main Results:

  • Experimental charge density determination at high pressure is feasible but presents significant challenges.
  • Detailed discussion of experimental requirements, data quality, and potential data corrections for high-pressure studies.
  • Proposed modeling strategies to extract information on phenomena like double bond localization from potentially compromised data.

Conclusions:

  • High-pressure charge density studies are a developing field with unique experimental and analytical demands.
  • Careful consideration of experimental setup, data processing, and advanced modeling is essential for success.
  • This work provides a framework for future high-pressure electron density investigations, particularly for understanding electronic structure under extreme conditions.