Quantification of Lewis Acidity and Lewis Basicity: A Density-Based Reactivity Theory Study

Area of Science:

• Quantum Chemistry
• Chemical Reactivity Theory

Background:

• Lewis acidity and basicity are fundamental concepts in chemistry and biology.
• Accurate prediction and calculation of these properties remain a significant challenge.

Purpose of the Study:

• To develop a quantitative method for predicting Lewis acidity and basicity.
• To explore descriptors from density-based reactivity theory for this purpose.

Main Methods:

• Analysis of Lewis acids and bases using global and local descriptors from conceptual density functional theory (DFT).
• Application of an information-theoretic approach within DFT.
• Identification of electronic properties like frontier molecular orbitals and atomic charges as descriptors.
• Construction of machine-learning models for prediction.

Main Results:

• Lewis acidity and basicity were effectively quantified using DFT-derived descriptors.
• Electronic properties such as frontier molecular orbitals and atomic charges proved to be robust predictors.
• Machine-learning models achieved high accuracy in predicting Lewis acidity and basicity.
• A strong correlation was found between Lewis acidity/basicity and electrophilicity/nucleophilicity.

Conclusions:

• Density-based frameworks provide a powerful foundation for quantitatively characterizing Lewis acidity and basicity.
• The developed methods offer high fidelity in predicting these crucial chemical concepts.
• This work bridges conceptual frameworks and offers a novel approach to understanding the hard and soft acids and bases principle.