zagreb indices belong to better known and better researched topological indices. weinvestigate here their ability to discriminate among benzenoid graphs and arrive at some quiteunexpected conclusions. along the way we establish tight (and sometimes sharp) lower andupper bounds on various classes of benzenoids.

A Clar set of a benzenoid graph B is a maximum set of independent alternating hexagons over all perfect matchings of B. The Clar number of B, denoted by Cl(B), is the number of hexagons in a Clar set for B. In this paper, we first prove some results on the independence number of subcubic trees to study the Clar number of catacondensed benzenoid graphs. As the main result of the paper we prove a...

Applying the recently obtained distributive lattice structure on the set of 1-factors, we show that the resonance graphs of any benzenoid systems G, as well as of general plane (weakly) elementary bipartite graphs, are median graphs and thus extend greatly Klavžar et al.’s result. The n-dimensional vectors of nonnegative integers as a labelling for the 1-factors of G with n inner faces are desc...

While briefly reviewing how the concepts of strictly pericondensed, strain-free, Clar's aromatic sextet, and symmetry are interconnected in the topological correspondence between strictly pericondensed and total resonant sextet (TRS) benzenoid hydrocarbons, new structural correlations in isomer numbers, symmetry distributions, and empty rings between various strain-free TRS benzenoids made up o...

a recently published paper [t. došlić, this journal 3 (2012) 25-34] considers the zagrebindices of benzenoid systems, and points out their low discriminativity. we show thatanalogous results hold for a variety of vertex-degree-based molecular structure descriptorsthat are being studied in contemporary mathematical chemistry. we also show that theseresults are straightforwardly obtained by using...

G. Clar 6n Rule versus Hückel 4n + 2 Rule 3464 H. Hydrocarbons versus Heteroatomic Systems 3465 IV. Hidden Treasures of Kekulé Valence Structures 3466 A. Conjugated Circuits 3467 B. Innate Degree of Freedom 3470 C. Clar Structures 3472 V. Graph Theoretical Approach to Chemical Structure 3473 A. Metric 3473 B. Chemical Graphs 3473 C. Isospectral Graphs 3473 D. Embedded Graphs 3475 E. Partial Ord...

In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph. Molecular descriptors play a fundamental role in chemistry, materials engineering, and in drug design since they can be correlated with a large number of physico-chemical properties of molecules. As the main result, we de...

Polycyclic aromatic hydrocarbons that we previously called total resonant sextet (TRS) benzenoids are revisited within the framework of recent experimental findings. A benzenoid transformation called leapfrogging generates TRS benzenoids. There are 13, 30, and 114 TRS benzenoid isomers with formulas C72H26, C96H30, and C102H32, respectively. “The leapfrogs of benzenoids are 2-factorable” is a s...