Methematical Chemistry

Faryal Chaudhry; Muhammad Ehsan; Farkhanda Afzal; Mohammad Reza Farahani; Murat Cancan; Idris Ciftci

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**Abstract **

Chemical graph theory has an important impact on the development of the chemical sciences. A chemical graph is a graph that is produced from some molecular structure by applying some graphical operations. The demonstration of chemical compounds and chemical networks with the M-polynomials is a revolution ...
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Chemical graph theory has an important impact on the development of the chemical sciences. A chemical graph is a graph that is produced from some molecular structure by applying some graphical operations. The demonstration of chemical compounds and chemical networks with the M-polynomials is a revolution and the M-polynomial of different molecular structures contributes to evaluating many topological indices. In this paper we worked out M-Polynomial and topological indices of the tadpole graph, then we recovered numerous topological indices using the M-polynomials.

Methematical Chemistry

Faryal Chaudhry; Muhammad Ehsan; Farkhanda Afzal; Mohammad Reza Farahani; Murat Cancan; Idris Çiftçi

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**Abstract **

Chemical graph theory has an important role in the development of chemical sciences. A graph is produced from certain molecular structure by means of applying several graphical operations. The local graph parameter is valency, which is defined for every vertex as the number associates with other vertices ...
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Chemical graph theory has an important role in the development of chemical sciences. A graph is produced from certain molecular structure by means of applying several graphical operations. The local graph parameter is valency, which is defined for every vertex as the number associates with other vertices in a graph, for example an atom in a molecule. The demonstration of chemical networks and chemical compounds with the help of M-polynomials is a novel idea. The M-polynomial of different molecular structures help to compute several topological indices. A topological index is a numeric quantity that describes the whole structure of a molecular graph of the chemical compound and clarifies its physical features, chemical reactivates and boiling activities. In this paper we computed M-Polynomial and topological indices of TUHRC4 Graph, then we recovered numerous topological indices using the M-polynomials.

Methematical Chemistry

Süleyman Ediz; Idris Çiftçi; Ziyattin Taş; Murat Cancan; Mohammad Reza Farahani; Mehmet Serif Aldemir

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**Abstract **

Topological indices are important tools for QSPR researches. Wiener, Zagreb, and Randić indices are pioneers of topological indices as the most used topological indices in view of chemistry and chemical graph theory. These three topological indices have been used for modeling physical properties of ...
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Topological indices are important tools for QSPR researches. Wiener, Zagreb, and Randić indices are pioneers of topological indices as the most used topological indices in view of chemistry and chemical graph theory. These three topological indices have been used for modeling physical properties of octanes and other chemical molecules. We firstly define k-total distance degree notion, k-total Zagreb and k-total Randić indices in graph theory. We investigated the prediction power of 3-total Zagreb indices and 3-total Randić index by using some physical properties of octanes such as entropy, acentric factor, enthalpy of vaporizatian and standard enthalpy of vaporization. We showed that these 3-total distance degree based novel indices are possible tools for QSPR studies, which they give a reasonably good correlation greater than 0.92 for modeling acentric factor of octanes. We also showed that 3-total indices give a strong correlation with Wiener index and the second Zagreb index.