TopIso3D Viewer: Enhancing Topological Analysis through 3D Isosurfaces.

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Analyzing molecular interactions and electronic structure is crucial in chemistry.
• The Quantum Theory of Atoms in Molecules (QTAIM) provides a framework for this analysis.
• Visualizing and quantifying QTAIM descriptors, especially at critical points, aids in understanding chemical bonding and interactions.

Purpose of the Study:

• To introduce TopIso3D Viewer, a novel software for visualizing and analyzing QTAIM descriptors.
• To automate topological analysis calculations and reporting for periodic and non-periodic systems.
• To facilitate the identification and classification of chemical interactions based on electron density properties.

Main Methods:

• Development of a user-friendly graphical interface for TopIso3D Viewer.
• Integration with the Topond package for automated topological analysis.
• Generation of 3D maps and reports detailing descriptor values at Bond Critical Points (BCP) and Critical Points of the Laplacian (LCP).
• Storage of generated maps as interactive HTML files for browser-based consultation.

Main Results:

• TopIso3D Viewer successfully generates 3D maps of QTAIM descriptors for diverse chemical systems.
• The software automates the calculation and reporting of descriptor values at BCPs and LCPs.
• Validation studies on systems with 0-3D dimensions and the urea molecular crystal confirmed the software's utility.

Conclusions:

• TopIso3D Viewer is an effective tool for analyzing chemical interactions using QTAIM descriptors.
• The software simplifies the process of identifying and classifying interactions by visualizing critical points.
• Its ability to generate shareable HTML reports enhances collaboration and accessibility in computational chemistry research.