Abstract
Quantitative structure relationships linked to a chemical structure that shed light on its properties and chemical reactions are called topological indices. This structure is upset by the addition of silicon (Si) doping, which changes the electrical and optical characteristics. In this article, we examine the connection between a chemical structure’s Gibbs energy (GE) and K-Banhatti indices. In this article, we compute the K-Banhatti indices and then show the correlation between the indices and Gibb’s energy of the molecule using curve fitting. Through the curve fitting, we see that there is a strong correlation between indices and Gibb’s energy of a molecule. We use the polynomial curve fitting approach to see the correlation between indices and Gibb’s energy.
| Original language | English |
|---|---|
| Article number | 18239 |
| Journal | Scientific Reports |
| Volume | 14 |
| Issue number | 1 |
| DOIs | |
| State | Published - Dec 2024 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:© The Author(s) 2024.
Keywords
- Chemical graph
- Curve fitting
- Gibbs energy (GE)
- Graph
- Topological indices
ASJC Scopus subject areas
- General
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