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

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.