1031 Vertex-degree-based molecular structure descriptors of benzenoid systems and phenylenes IVAN GUTMAN* and BORIS FURTULA** Faculty of Science, University of Kragujevac, P. O. Box 60, 34000 Kragujevac, Serbia (Received 12 December 2011) Abstract. Several recently published papers report expressions for various vertex-degree-based molecular structure descriptors of benzenoid systems and phenyl...

A large number of local aromaticity indices for the benzenoid rings in polyaromatic hydrocarbons is computed. The results are interpreted, supporting Clar's hypothesis, and mutual correlations are investigated. It is shown that there are good correlations between all indices that strictly allow comparing benzenoid character. Poor correlations are found with NICS. A rationale is offered, yieldin...

Lei, Yeh and Zhang put forward the anti-forcing number af(G,M) for a perfect matching M in graph G, which is minimum of edges G not whose deletion results subgraph with unique M. The numbers all matchings form spectrum G. polynomial Af(G,x) counting classifying possessing same In this paper, we deduce recurrence formula continuity catacondensed hexagonal systems.

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...

the padmakar-ivan (pi) index is a wiener-szeged-like topological index which reflectscertain structural features of organic molecules. the pi index of a graph g is the sum of alledges uv of g of the number of edges which are not equidistant from the vertices u and v. inthis paper we obtain the second and third extremals of catacondensed hexagonal systems withrespect to the pi index.

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 ...

In this note we present some new results on distances in benzenoids. An algorithm is presented which, for a given benzenoid system G bounded by a simple circuit 2 with n vertices, computes the Wiener index of G in O(n) time. Also we show that benzenoid systems have a convenient dismantling scheme, which can be derived by applying breadth-first search to their dual graphs. Our last result deals ...

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)...