Novel face index for benzenoid hydrocarbons

Muhammad Kamran Jamil, Muhammad Imran, Kanza Abdul Sattar

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

A novel topological index, the face index (FI), is proposed in this paper. For a molecular graph G, face index is defined as FI(G) = Σf∈F(G) d(f) = Συ~f, f∈F(G) d(υ), where d(υ) is the degree of the vertex υ. The index is very easy to calculate and improved the previously discussed correlation models for π-electron energy and boiling point of benzenoid hydrocarbons. The study shows that the multiple linear regression involving the novel topological index can predict the π-electron energy and boiling points of the benzenoid hydrocarbons with correlation coefficient r > 0.99. Moreover, the face indices of some planar molecular structures such as 2-dimensional graphene, triangular benzenoid, circumcoronene series of benzenoid are also investigated. The results suggest that the proposed index with good correlation ability and structural selectivity promised to be a useful parameter in QSPR/QSAR.

Original languageEnglish
Article number312
JournalMathematics
Volume8
Issue number3
DOIs
Publication statusPublished - Mar 1 2020

Keywords

  • Boiling point
  • Face degree
  • Face index
  • Faces of a graph
  • Polycyclic aromatic hydrocarbons
  • Vertex degree
  • π-electron energy

ASJC Scopus subject areas

  • Mathematics(all)

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