Novel Face Index for Benzenoid Hydrocarbons

Abstract

A novel topological index, the face index ( F I ), is proposed in this paper. For a molecular graph G, face index is defined as F I ( G ) = ∑ f ∈ F ( G ) d ( f ) = ∑ v ∼ f , f ∈ F ( G ) d ( v ) , where d ( v ) is the degree of the vertex v. The index is very easy to calculate and improved the previously discussed correlation models for π - e l e c t r o n 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.

On Computation of Face Index of Certain Nanotubes

“…In [14], using multiple linear regression, it has been shown that the novel face index can predict the π electron energy and boiling point of benzenoid hydrocarbon with a correlation coefficient greater than 0.99. erefore, this index can be useful in QSPR/QSAR studies. In this paper, we have computed the novel face index of some nanotubes.…”

“…Recently, Jamil et al [14] introduced a novel topological index named as the face index. e face index helped to predict the energy and the boiling points of selected benzenoid hydrocarbons with the correlation coefficient r > 0.99.…”

Face index of nanotubes and regular hexagonal lattices

“…In Jamil et al [27], the authors introduced a new TI, which is named as face index (FI) and is defined as where is a planer graph and represents the vertex , incident on face and is set of all faces of . For the computation of FI, we partition the graph into its faces.…”

On Face Index of Silicon Carbides

“…For the notions and notations not given here, we refer [16] to the readers. Recently, Jamil et al [17] introduced a novel topological index named as the face index. ey showed that the face index can help to predict the boiling points and the energy of selected benzenoid hydrocarbons with the correlation coefficient r > 0.99.…”