The Clar covering polynomial of hexagonal systems I

AbstractIn this paper the Clar covering polynomial of a hexagonal system is introduced. In fact it is a kind of F polynomial [4] of a graph, and can be calculated by recurrence relations. We show that the number of aromatic sextets (in a Clar formula), the number of Clar formulas, the number of Kekulé structures and the first Herndon number for any Kekuléan hexagonal system can be easily obtained by its Clar covering polynomial. In addition, we give some theorems to calculate the Clar covering polynomial of a hexagonal system. As examples we finally derive the explicit expressions of the Clar covering polynomials for some small hexagonal systems and several types of catacondensed hexagonal systems. A relation between the resonance energy and the Clar covering polynomial of a hexagonal system is considered in the next paper

The maximum forcing number of polyomino

The forcing number of a perfect matching $M$ of a graph $G$ is the cardinality of the smallest subset of $M$ that is contained in no other perfect matchings of $G$. For a planar embedding of a 2-connected bipartite planar graph $G$ which has a perfect matching, the concept of Clar number of hexagonal system had been extended by Abeledo and Atkinson as follows: a spanning subgraph $C$ of is called a Clar cover of $G$ if each of its components is either an even face or an edge, the maximum number of even faces in Clar covers of $G$ is called Clar number of $G$, and the Clar cover with the maximum number of even faces is called the maximum Clar cover. It was proved that if $G$ is a hexagonal system with a perfect matching $M$ and $K'$ is a set of hexagons in a maximum Clar cover of $G$, then $G-K'$ has a unique 1-factor. Using this result, Xu {\it et. at.} proved that the maximum forcing number of the elementary hexagonal system are equal to their Clar numbers, and then the maximum forcing number of the elementary hexagonal system can be computed in polynomial time. In this paper, we show that an elementary polyomino has a unique perfect matching when removing the set of tetragons from its maximum Clar cover. Thus the maximum forcing number of elementary polyomino equals to its Clar number and can be computed in polynomial time. Also, we have extended our result to the non-elementary polyomino and hexagonal system

Fullerenes with the maximum Clar number

The Clar number of a fullerene is the maximum number of independent resonant hexagons in the fullerene. It is known that the Clar number of a fullerene with n vertices is bounded above by [n/6]-2. We find that there are no fullerenes whose order n is congruent to 2 modulo 6 attaining this bound. In other words, the Clar number for a fullerene whose order n is congruent to 2 modulo 6 is bounded above by [n/6]-3. Moreover, we show that two experimentally produced fullerenes C80:1 (D5d) and C80:2 (D2) attain this bound. Finally, we present a graph-theoretical characterization for fullerenes, whose order n is congruent to 2 (respectively, 4) modulo 6, achieving the maximum Clar number [n/6]-3 (respectively, [n/6]-2)

Topological Indices Of Some Anticancer Drugs

Every sixth death in the world is due to cancer, making it the second leading cause of death. Around one-third of deaths from cancer are due to tobacco use, high body mass index, alcohol use, low fruit and vegetable intake, and lack of physical activity. Anticancer drugs are those which are used to cure malignant disease i.e., Cancer. Topological indices are used to model physico-chemical properties and biological activities of chemical compounds. In this paper, we compute \textit{$M$-polynomial} and \textit{$NM$-polynomial} of anticancer drugs. Further, we retrieve some degree and neighborhood degree based topological indices of anticancer drugs from their respective \textit{$M$-polynomial} and $NM$-polynomial. The theoretical results obtained in this article have promising aspects in designing novel drug for the treatment of Cancer