Visualizing dispersion interactions through the use of local orbital spaces

Area of Science:

• Computational chemistry
• Chemical physics
• Molecular modeling

Background:

• Molecular electrostatic potentials aid in interpreting chemical phenomena and designing compounds.
• Dispersion interactions are increasingly recognized as vital in chemical systems.
• Existing visualization methods do not adequately represent dispersion interactions.

Purpose of the Study:

• To develop a novel method for visualizing and quantifying dispersion interactions.
• To introduce a scalar quantity, Dispersion Interaction Density (DID), for representing these interactions.
• To enable the simultaneous representation of intermolecular and intramolecular dispersion interactions.

Main Methods:

• Utilizing local orbital analysis to identify and extract dispersion interactions from wave function calculations.
• Developing a scalar quantity, Dispersion Interaction Density (DID), to represent these interactions.
• Applying the method to various molecular systems including dimers and substituted compounds.

Main Results:

• Successfully extracted and represented dispersion interactions using the DID scalar quantity.
• Demonstrated the ability to visualize both intermolecular and intramolecular dispersion interactions on an equal footing.
• Presented application examples for benzene dimer, substituted benzenes, and diamondoid molecules.

Conclusions:

• Dispersion Interaction Density (DID) provides a valuable new tool for analyzing dispersion forces in chemistry.
• The method offers a straightforward way to visualize interactions crucial for compound design and understanding chemical phenomena.
• DID analysis from wave function calculations is applicable to a range of molecular systems.