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Hydrogen Charging of Aluminum using Friction in Water
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Atomic Charges.

Kenneth B Wiberg1, Paul R Rablen2

  • 1Department of Chemistry , Yale University , New Haven , Connecticut 06520 , United States.

The Journal of Organic Chemistry
|November 27, 2018
PubMed
Summary
This summary is machine-generated.

The Hirshfeld method accurately derives atomic charges from ab initio MO calculations, outperforming other methods like MBS for hydrogen bonding and acidity correlations. It is the recommended choice for reliable atomic charge analysis.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Modeling

Background:

  • Deriving accurate atomic charges from ab initio MO calculations is crucial for understanding molecular properties.
  • Several methods exist, but their reliability, especially for hydrogen atoms, requires thorough evaluation.

Purpose of the Study:

  • To compare various atomic charge derivation methods from ab initio MO calculations.
  • To identify the most satisfactory method for analyzing hydrogen bonding and related properties.

Main Methods:

  • Evaluated Mulliken population analysis, minimal basis set (MBS), natural population analysis (NPA), M-K, ChelpG, Hirshfeld, and CM5 methods.
  • Focused on hydrogen atomic charges and their correlation with molecular properties.
  • Examined the methanol dimer to assess Coulombic interactions in hydrogen bonds.

Main Results:

  • MBS and Hirshfeld methods showed linear correlation for hydrogen charges.
  • Hirshfeld, CM5, and MBS correlated well with H-C-H bond angle and gas-phase acidity.
  • Hirshfeld charges provided a more accurate Coulombic interaction energy for the O···H bond in methanol dimer compared to MBS.

Conclusions:

  • The Hirshfeld method is superior for deriving atomic charges, particularly for hydrogen atoms.
  • Hirshfeld analysis offers better agreement with experimental data and accurately models hydrogen bond interactions.
  • Recommends Hirshfeld analysis as the preferred method for atomic charge derivation in computational chemistry studies.