Symmetry Conservation in Fukui Functions.

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Chemical Reactivity Theory

Background:

• Fukui functions are crucial for predicting chemical reactivity.
• Symmetry breaking during Fukui function evaluation poses a significant challenge.
• Existing methods may not reliably address these symmetry issues.

Purpose of the Study:

• To address and resolve the problem of symmetry breaking in Fukui function calculations.
• To demonstrate the efficacy of analytic methods for reliable Fukui function evaluation.
• To enhance the predictive power of Fukui functions in chemical reactions.

Main Methods:

• Development and implementation of an automatic method to avoid symmetry breaks.
• Utilizing analytic techniques for precise Fukui function evaluation.
• Analysis of negative Fukui function regions for reactivity insights.

Main Results:

• A novel computer code implementing an automatic method for symmetry-preserving Fukui function evaluation.
• Demonstration that analytic methods provide reliable solutions to symmetry breaking.
• Identification of the critical role of negative Fukui function regions in reactivity.
• Enhanced potential of Fukui functions as molecular scalar fields for regioselectivity analysis.

Conclusions:

• The developed analytic method effectively overcomes symmetry breaking in Fukui function calculations.
• The inclusion of negative Fukui function regions is vital for accurate reactivity predictions.
• The enhanced Fukui function approach offers superior capabilities for analyzing and predicting regioselectivity compared to condensed Fukui functions.