Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based...

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Supramolecular Chemistry

Background:

• Extended aromatic systems like coronene are fundamental in various chemical and physical processes.
• Understanding intermolecular interactions is key to designing novel materials and predicting chemical behavior.

Purpose of the Study:

• To investigate the structure and stability of ternary complexes involving coronene.
• To characterize the nature of intermolecular interactions within these complexes.
• To elucidate co-operativity effects between different interaction types.

Main Methods:

• Utilizing *ab initio* quantum chemical calculations.
• Employing energy decomposition analysis (EDA) to characterize intermolecular forces.
• Analyzing ternary complexes with coronene and various guests.

Main Results:

• Identified interplay between electrostatic, dispersion, and other forces in ternary systems.
• Demonstrated co-operativity effects when multiple interaction types coexist.
• Weak OH-π, π-π, and van der Waals-π systems are primarily stabilized by dispersion.
• Cation-π systems are stabilized by through-space electrostatic interactions.

Conclusions:

• Ternary complex stability is governed by a complex interplay of forces.
• Co-operativity significantly enhances the stability of these systems.
• Dispersion and electrostatic interactions play distinct, crucial roles in stabilizing different types of coronene-based complexes.