Local potential energy density - A DFT analysis and the local binding energy in complexes with multiple interactions

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Molecular Interactions

Background:

• Accurate calculation of binding energies is crucial for understanding molecular interactions.
• Existing methods struggle to resolve individual interaction contributions in complex systems.

Purpose of the Study:

• Introduce and evaluate the local potential energy density (LPED) method.
• Demonstrate LPED's capability to indirectly determine supramolecular binding energy (SME).
• Showcase LPED's unique ability to quantify local interactions in multi-interaction complexes.

Main Methods:

• Calculated LPED using three density functional theory levels.
• Established linear correlations between LPED and SME.
• Applied LPED to analyze complexes like EDTA-Ca+2 and fosfomycin-Ca+2.

Main Results:

• LPED indirectly provides SME through a linear relationship.
• Linearity between LPED and SME is consistent across different theoretical levels.
• Successfully obtained local binding energies for multi-interaction complexes.

Conclusions:

• LPED offers a novel approach for determining binding energies.
• LPED enables the analysis of individual interactions in complex molecular systems.
• The method shows promise for advancing the study of supramolecular chemistry.