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Using Energetic Information Quantities from Density Functional Theory to Simultaneously Identify Both Covalent and

Xin He¹, Wenjian Liu¹, Shubin Liu^2,3

¹Qingdao Institute for Theoretical and Computational Sciences, School of Chemistry and Chemical Engineering, Shandong University, Qingdao, Shandong, 266237, China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry

|January 20, 2025

Summary

This summary is machine-generated.

This study introduces new methods using information-theoretic approaches within density functional theory to identify various chemical bonds. These energetic descriptors help distinguish covalent, ionic, metallic, and van der Waals interactions.

Keywords:

Chemical Bonding Density functional theory Energetic Information Noncovalent Interactions Steric energy

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Area of Science:

Quantum Chemistry
Chemical Physics
Computational Chemistry

Background:

Identifying chemical bonds (covalent and noncovalent) is crucial in chemistry.
Previous work proposed qualitative descriptors based on Pauli energy within density functional theory (DFT).

Purpose of the Study:

To expand the scope of interaction identification using energetic information quantities derived from the information-theoretic approach (ITA) in DFT.
To investigate six specific energetic information quantities derived from steric energy (E_s).

Main Methods:

Utilized density functional theory (DFT) and the information-theoretic approach (ITA).
Examined six energetic information quantities: Shannon entropy, Fisher information, information gain, alternative Fisher information, relative Fisher information, and relative alternative Fisher information.
Analyzed steric energy (E_s) and its topological properties.

Main Results:

Established a strong linear correlation between steric energy (E_s) and covalent bond orders.
Demonstrated that isosurfaces of Shannon entropy and Fisher information can simultaneously identify various covalent bonds (single to quadruple), ionic bonds, metallic bonds, and van der Waals interactions.

Conclusions:

The study provides a novel pathway for using density-based quantities to identify both covalent and noncovalent interactions.
Energetic information quantities from ITA offer a complementary approach to existing methods for chemical interaction analysis.