Topological Characterization of Coronoid Structures via Valency Based Topological Indices

Area of Science:

• Chemical Graph Theory
• Computational Chemistry
• Structure-Property Relationships

Background:

• Valency defines an atom's bonding capacity within a molecular structure.
• Valency-based topological indices are crucial for characterizing molecular structures and correlating them with physicochemical properties such as boiling point and stability.

Purpose of the Study:

• To topologically characterize primitive coronoid structures using seven distinct valency-based topological indices.
• To develop a universal formula for the topological characterization of any primitive coronoid structure with any valency-based topological index.

Main Methods:

• Utilized atom-bond partitioning techniques based on atomic valency.
• Employed counting principles for the calculation of topological indices.

Main Results:

• Calculated exact values for seven specific valency-based topological indices (Randic, sum connectivity, harmonic, atom bond connectivity, geometric arithmetic, forgotten, and symmetric division) for coronoid structures with up to three benzene layers.
• Demonstrated that these indices are valency-dependent structural invariants applicable to elucidating chemical properties.

Conclusions:

• Established a general formula for computing any valency-based topological index for any coronoid structure, regardless of the number of benzene layers.
• The findings provide a generalized method for structure-property analysis in coronoid systems.