Molecular Electrostatic Surface Potential: A Predictive Framework for Noncovalent Interactions and Adsorption...

Area of Science:

• Computational Chemistry
• Physical Chemistry
• Chemical Physics

Background:

• Molecular electrostatic surface potential (MESP) is a crucial theoretical method for analyzing chemical reactivity.
• It identifies electrophilic and nucleophilic sites on molecular surfaces.
• MESP is fundamental to understanding various noncovalent interactions, including hydrogen, halogen, and chalcogen bonding.

Purpose of the Study:

• To review the conceptual foundations of MESP.
• To highlight the broad relevance and applications of MESP in chemical sciences.
• To underscore MESP's role in understanding molecular interactions and reactivity.

Main Methods:

• Conceptual review of MESP theory.
• Analysis of MESP's role in noncovalent interactions.
• Survey of MESP applications in diverse chemical fields.

Main Results:

• MESP effectively visualizes electrophilic and nucleophilic regions.
• It provides a basis for understanding diverse noncovalent interactions.
• MESP is applicable in fields such as crystal engineering, biology, catalysis, and drug discovery.

Conclusions:

• MESP is an indispensable tool in theoretical chemistry.
• Despite limitations, MESP significantly advances both theoretical and applied chemical research.
• Its insights into molecular interactions and reactivity are broadly applicable across chemical sciences.