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Hirshfeld atom like refinement with alternative electron density partitions.

Michał Leszek Chodkiewicz1, Magdalena Woińska1, Krzysztof Woźniak1

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

Iucrj
|November 19, 2020
PubMed
Summary
This summary is machine-generated.

Generalized atom refinement (GAR) offers new ways to analyze X-ray diffraction data for hydrogen atoms. Different electron density partitioning methods show minor differences in data fitting but impact structural parameters, especially for polar hydrogens.

Keywords:
GARHARHirshfeld atom refinementelectron density partitiongeneralized atom refinement

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Area of Science:

  • Crystallography
  • Computational Chemistry
  • Materials Science

Background:

  • Hirshfeld atom refinement accurately determines hydrogen atom positions from X-ray diffraction data.
  • Accurate hydrogen atom parameters are crucial for understanding molecular interactions and crystal structures.

Purpose of the Study:

  • To introduce and evaluate a generalized atom refinement (GAR) method.
  • To compare various electron density partitioning schemes within the GAR framework.
  • To assess the impact of partitioning on structural parameters and compare with experimental data.

Main Methods:

  • Applied generalized atom refinement (GAR) to three organic structures.
  • Utilized Hirshfeld, iterative Hirshfeld, iterative stockholder, minimal basis iterative stockholder, and Becke electron density partitioning methods.
  • Compared GAR results with X-ray and neutron diffraction data, considering quantum chemical methods and basis sets.

Main Results:

  • Partition choice had minimal impact on the R factor, indicating similar experimental data reconstruction.
  • Differences in structural parameters (bond lengths, atomic displacement parameters) due to partitioning were comparable to other factors.
  • Systematic effects of partitioning and electron density methodology were observed on polar hydrogen bond lengths and atomic displacement values.

Conclusions:

  • No single partition method was superior for all aspects of experimental data reconstruction.
  • GAR-derived structural parameters can be improved by optimizing the combination of partition and quantum chemistry methods.
  • Hirshfeld, iterative stockholder, and minimal basis iterative stockholder partitions show promise for further GAR optimization.