Electrostatic Potential Topology for Probing Molecular Structure, Bonding and Reactivity

Area of Science:

• Quantum Chemistry
• Computational Chemistry
• Chemical Physics

Background:

• Bader's pioneering work established electron density topology analysis.
• Molecular electrostatic potential (MESP) topology analysis emerged as a complementary approach.
• MESP topology provides insights into molecular properties and interactions.

Purpose of the Study:

• To review the development and applications of MESP topology analysis.
• To highlight the contributions of the authors' groups and others in the field.
• To demonstrate MESP topology as a tool for understanding chemical bonding and reactivity.

Main Methods:

• Analysis of critical points (CPs) in the MESP.
• Mapping electron-rich (minima) and electron-deficient regions.
• Utilizing gradient paths to visualize molecular structure and interactions.

Main Results:

• MESP topology effectively identifies electron-rich sites like lone pairs and π-bonds.
• MESP critical points correlate with molecular bonding and reactivity.
• MESP analysis predicts molecular aggregation, hydrogen bonding, and reaction pathways.

Conclusions:

• MESP topology analysis is a powerful tool for characterizing molecular interactions and reactivity.
• This approach offers a robust framework for predicting chemical behavior.
• The review underscores the significance of MESP topology in advancing chemical understanding over three decades.