A structure-descriptor EE, recently proposed by Estrada, is examined. If λ1, λ2, . . . ,λn are the eigenvalues of the molecular graph, then EE = n ∑ i=1 eλi . In the case of benzenoid hydrocarbons with n carbon atoms and m carbon-carbon bonds, EE is found to be accurately approximated by means of the formula a1 n cosh (√ 2m/n ) +a2, where a1 ≈ 1.098 and a2 =−0.64 are empirically determined fitt...

A number of mathematical relations for the sextet polynomial are derived. A graph has been introduced (the so called C-graph), representing those properties of a benzenoid system which are essential in the sextet theory of Clar. The main structural properties of the C-graph are determined. The obtained results contribute towards a better understanding of the algebraic and combinatorial backgrou...

It has been shown by TE NIJENHUIS and BERENDS2 that the benzenoid (or better: o-quinoid) subnucleus of alloxazines can be attacked photochemically. We found that with flavins the reaction products bear a hydroxyl group either in the 6 or in the 9 position of the benzenoid nucleus. The reactive species is the protonated flavin, the rate of the reaction has an optimum at pH 0 — 1. At still lower ...

The Clar aromatic sextet theory predicts that the intensity of cyclic conjugation in chevron-type benzenoid hydrocarbons monotonically decreases along the central chain. This regularity has been tested by means of several independent theoretical methods (by the energy effects of the respective sixmembered rings, as well as by their HOMA, NICS, and SCI values, calculated at the B3LYP/6-311G(d,p)...

If G is a connected graph with vertex set V (G), then the degree distance of G is defined as DD(G) = ∑ {u,v}∈V (G)(deg u + deg v)d(u, v), where deg u is the degree of vertex u, and d(u, v) denotes the distance between u and v. In the chemical literature, DD(G) is better known under ‡Corresponding author. If possible, send your correspondence via e-mail. the name Schultz index. In the class of p...

The Szeged index (Sz) is a recently proposed1q2 structural descriptor, based on the distances of the vertices of the molecular graph. In order to be able to study the properties of this novel topological index it would be advantageous to possess an easy method for its calculation. The calculation of Sz directly from its definition (see below) is quite cumbersome, especially in the case of large...

The Schultz molecular topological index (MTI) is compared with the Wiener index (W) of a molecular graph. It is shown that 2VminW < MTI e 4VmaxW holds for any (connected) graph Γ, with Vmin and Vmax denoting the smallest and the largest valency, respectively, of the vertices of Γ. For molecular graphs these bounds can be further improved. For instance, for benzenoid systems we have the followin...

The non-benzenoid aromatic D(5h) and enediolate C(2v) form of C5O5(2-) have been stabilized by hydrogen bonding with urea and 1,3-dimethylurea, respectively, in the host lattices of two novel crystalline inclusion compounds.

Abstract This work presents a simple method for partitioning the bond‐additive and atoms‐pair‐additive distance‐based topological indices of plane graphs into sum contributions inner faces. The proposed is applied to decompose several (Wiener, hyper‐Wiener, Tratch‐Stankevich‐Zefirov, Balaban, Szeged indices) ring series benzenoid systems. It was found that employed scheme providing an accurate ...