Computation of Vertex Degree-Based Molecular Descriptors of Hydrocarbon Structure

Zeeshan Saleem Mufti,Ayesha Abbas,Ashraful Alam,Muhammad Afzal,Rukhshanda Anjum,Shahbaz Ali,Shaohui Wang

doi:10.1155/2022/3621403

Abstract

Topological indices are such numbers or set of numbers that describe topology of structures. Nearly 400 topological indices are calculated so far. The prognostication of physical, chemical, and biological attributes of organic compounds is an important and still unsolved problem of computational chemistry. Topological index is the tool to predict the physicochemical properties such as boiling point, melting point, density, viscosity, and polarity of organic compounds. In this study, some degree-based molecular descriptors of hydrocarbon structure are calculated.

Highlights

Derivation of Degree-Based Topological IndicesE modified form of Zagreb index was put forward in 2013 by G
Topological indices investigate the features of graphs that persist constant after continual changing in graph. ey describe symmetry of chemical structures with a number and work for the improvement of QSAR and QSPR which both are employed to build a connection among the molecular structure and mathematical tools. ese indices are useful to associate physiochemical properties of compounds
Graph theory and molecular descriptors are playing a significant role in analysing the physiochemical properties of organic compounds

Summary

Derivation of Degree-Based Topological Indices

E modified form of Zagreb index was put forward in 2013 by G. It was written by Furtula, and its formula is RM2 G∗􏼁 􏽘 􏼐Degp − 1 × Degq − 1􏼑. 2nd multiple Zagreb indices are PM1 G∗􏼁 􏽙 􏼐Degp + Degq􏼑, pq∈E(G∗ ). Millan Randicintroduced molecular descriptors for the first time based on degree of vertices It was coined as branching index [10] and familiar to find the branching of hydrocarbons. It is equivalent of RR index [13] It can be written as RRR G∗􏼁 􏽘 􏼐Degp − 1􏼑􏼐Degq − 1􏼑

Topological Indices of Hydrocarbon Structure

Figure 1

Conclusion