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Predicting bond strength from a single Hartree-Fock ground state using the localized pair model.

Dylan C Hennessey1, Brendan J H Sheppard, Dalton E C K Mackenzie

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The Localized Pair Model (LPM) accurately predicts chemical bond strength in substituted benzoic acids by analyzing electron pairs. This method correlates electron distributions with Hammett parameters for precise chemical insights.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Chemical Bonding Theory

Background:

  • The Localized Pair Model (LPM) is a recent theoretical framework for analyzing chemical bonds.
  • Understanding electron distribution is crucial for characterizing bond properties.

Purpose of the Study:

  • To apply the LPM to substituted benzoic acid molecules.
  • To characterize and quantify chemical bond properties using LPM.
  • To assess the predictive accuracy of LPM for bond strength.

Main Methods:

  • Utilized the Localized Pair Model (LPM).
  • Computed interelectronic distribution functions for Edmiston-Ruedenberg localized molecular orbitals (LMOs).
  • Employed the HF/u6-311G(d,p) computational level.

Main Results:

  • Demonstrated unique classification of chemically intuitive electron pairs.
  • Achieved remarkable accuracy in predicting chemical bond strength.
  • Established linear correlations between interelectronic distribution functions and Hammett σp/σm parameters with near-unity coefficients.

Conclusions:

  • The LPM provides a robust method for analyzing chemical bonds.
  • LPM accurately quantifies bond properties and predicts bond strength.
  • The model shows excellent correlation with established substituent parameters.