QSPR Analysis of Polycyclic Aromatic Hydrocarbons

Title

QSPR Analysis of Polycyclic Aromatic Hydrocarbons

Creator

Sarkar I.; Manjunath N.; Ramesha K.

Description

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. 2022, Books and Journals Private Ltd.. All rights reserved.

Source

Journal of Mines, Metals and Fuels, Vol-70, No. 8, pp. 49-55.

Date

2022-01-01

Publisher

Books and Journals Private Ltd.

Subject

Equitable zagreb index; polycyclic aromatic hydrocarbon; polynomial

Coverage

Sarkar I., Department of Mathematics, CHRIST (Deemed to be University), Karnataka, Bengaluru, India; Manjunath N., Department of Mathematics, CHRIST (Deemed to be University), Karnataka, Bengaluru, India; Ramesha K., Department of Mathematics, CHRIST (Deemed to be University), Karnataka, Bengaluru, India

Rights

All Open Access; Hybrid Gold Open Access

Relation

ISSN: 222755; CODEN: JMMFA

Format

Online

Language

English

Type

Article

Identifier

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

https://www.scopus.com/inward/record.uri?eid=2-s2.0-85167347835&doi=10.18311%2fjmmf%2f2022%2f32009&partnerID=40&md5=f668fbdc02867fa7198b19812f759aea