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Connection-Based Zagreb Indices of Polycyclic Aromatic Hydrocarbons Structures.
Muhammad Usman1, Muhammad Javaid1
1Department of Mathematics, School of Science, University of Management and Technology, Lahore, 54770, Pakistan.
Current Organic Synthesis
|August 24, 2023
Summary
This study applies connection number-based Zagreb indices to calculate topological indices for three polycyclic aromatic hydrocarbon structures. These indices help predict chemical properties of Hexa-peri-hexabenzocoronene, Dodeca-benzo-circumcoronene, and Hexa-cata-hexabenzocoronene.
Area of Science:
- Mathematical Chemistry
- Graph Theory
- Chemical Informatics
Background:
- Topological indices (TIs) are mathematical formulas used in mathematical chemistry.
- TIs predict physical and chemical properties of chemical structures.
- Polycyclic Aromatic Hydrocarbons (PAHs) are a key class of chemical structures.
Purpose of the Study:
- To investigate the application of connection number-based Zagreb indices.
- To calculate TIs for specific PAH structures: Hexa-peri-hexabenzocoronene, Dodeca-benzo-circumcoronene, and Hexa-cata-hexabenzocoronene.
Main Methods:
- Representing chemical structures as graphs (V(ϑ), E(ϑ)).
- Defining vertex degree (d_ϑ(y)) as the number of adjacent vertices.
- Defining connection number (ρ_ϑ(y)) as the number of vertices at distance 2.
Main Results:
- Detailed theoretical applications of topological indices were described.
- First and second Zagreb connections were obtained.
- Modified first, second, third, and fourth Zagreb connection indices were calculated.
Conclusions:
- The study successfully calculated various Zagreb connection indices for three distinct PAH structures.
- These calculated indices provide valuable data for predicting the properties of these PAHs.
Keywords:
Topological descriptorscheminformaticsconnection-based Zagreb indicesedge partitionsmolecular graphspolycyclic aromatic hydrocarbonsMore Related Videos
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