QSPR Analysis of Polycyclic Aromatic Hydrocarbons

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Authors

  • Ishita Sarkar
     Department of Mathematics, CHRIST (Deemed to be University) Bengaluru, Karnataka ,IN
  • N. Manjunath
     Department of Sciences and Humanities, School of Engineering and Technology, CHRIST (Deemed to be University) Bengaluru, Karnataka ,IN
  • K. Ramesha
     Dept. of Mech. and Automobile Engg. CHRIST (Deemed to be University) Bengaluru, Karnataka ,IN

DOI:

https://doi.org/10.18311/jmmf/2022/32009

Keywords:

Equitable Zagreb Index, Polynomial, Polycyclic Aromatic Hydrocarbon.

Abstract

Topological indices serve as a crucial component in chemical graph theory linked with some molecular structure. The First and Second Zagreb Indices are one among the earliest and extensively explored molecular descriptors. The study on equitable zagreb indices have been initiated earlier by Akram Alqesmah, Anwar Alwardi and R. Rangarajan based on the equitable degree of the vertices. In this paper, we introduce the first and second equitable and non-equitable zagreb polynomials and compute the exact values of the respective equitable and non-equitable zagreb indices for polycyclic aromatic hydrocarbons. We have also utilised certain formulations for the determination of the corresponding relative equitable and non-equitable zagreb indices of the chemical graph. Further, QSPR analysis is carried out for the topological indices with regard to the physico-chemical properties of the polycyclic hydrocarbon molecules.

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Published

2022-12-08

How to Cite

Sarkar, I., Manjunath, N., & Ramesha, K. (2022). QSPR Analysis of Polycyclic Aromatic Hydrocarbons. Journal of Mines, Metals and Fuels, 70(8A), 49–55. https://doi.org/10.18311/jmmf/2022/32009

Issue

Volume 70, Issue 8A, August 2022

Section

Articles

License

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

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