A visualizable and widely applicable steric repulsion descriptor for guiding experimental chemistry

Area of Science:

• Computational Chemistry
• Quantum Mechanics
• Molecular Visualization

Background:

• Steric effects are crucial in chemistry but challenging to visualize.
• Traditional methods for depicting steric interactions are often qualitative and lack detail.

Purpose of the Study:

• To introduce a novel method for quantifying and visualizing steric repulsion in 3D.
• To provide atomic-resolution insights into steric interactions directly from quantum-mechanical calculations.

Main Methods:

• Development and application of the Steric Exclusion Localization Function (SELF).
• Integration of SELF with the IGMPlot software for user-friendly visualization.
• Utilizing quantum-mechanical calculations to derive steric repulsion data.

Main Results:

• SELF enables quantitative, 3D visualization of steric clashes at atomic resolution.
• Demonstrated versatility across diverse chemical systems, including atropisomerism and catalysis.
• SELF offers spatial resolution of steric effects, unlike single-value traditional methods.

Conclusions:

• SELF bridges the gap between theoretical steric concepts and practical chemical applications.
• This tool enhances chemical design, research, and education by making steric analysis accessible.
• Provides unprecedented spatial resolution of steric clashes with rigorous quantitative analysis.