Recent experimental methods have made it possible to synthesize very large benzenoid molecules, sometimes referred to as “graphenes”.1–3 These have found unprecedented applications as organic materials for electronic and optoelectronic devices.2,3 As large benzenoid systems have countless possible isomers,4–6 it is a task of theoretical chemistry to help indicate those species that may possess ...

The resonance graph of a benzenoid graph G has the 1-factors of G as vertices, two 1-factors being adjacent if their symmetric difference forms the edge set of a hexagon of G. It is proved that the smallest number of elementary cuts that cover a catacondensed benzenoid graph equals the dimension of a largest induced hypercube of its resonance graph.

Abstract. Applications of isometric embeddings of benzenoid graphs are surveyed. Their embeddings into hypercubes provide methods for computing the Wiener index and the Szeged index, while embeddings into the Cartesian product of trees lead to fast algorithms. A new method for computing the hyperWiener index of partial cubes in general, and of benzenoid graphs and trees in particular, is also p...

While critically reviewing the current status of what is known about C28H14 and C30H14 benzenoid isomers, which are ubiquitous pyrolytic constituents, some new insights will be presented. Representative isomers belonging to these benzenoid hydrocarbons are at the crossroads to homologous series that extend to infinite polymer strips that have been the object of numerous molecular modeling studi...

In its crystal structure, the title compound, C(9)H(7)NO(3), forms π-stacked dimers, with a centroid-centroid distance of 3.475 (5) Å between the benzenoid and the 2,4 dicarbonyl oxazine rings. These dimers then form staircase-like linear chains through further π-stacking between the benzenoid rings [centroid-centroid distance of 3.761 (2) Å]. The methyl-H atoms are disordered due to rotation a...

Olfactory cues constitute one of the most important plant-pollinator communication channels. Specific chemical components can be associated with specific pollinator functional groups due to pollinator-mediated selection on flower volatile (FV) emission. Here, we used multivariate analyses FV data detect an association between FVs and worldwide distributed group carpenter bees (Xylocopa spp.). W...

Benzene is a human carcinogen that might act through both genotoxic and nongenotoxic mechanisms to promote tumorigenesis. The genotoxic effects of benzene are well established, however, its potential nongenotoxic roles in carcinogenesis are poorly understood. We find that benzene suppresses somatic apoptosis in C. elegans; this suggests a potential nongenotoxic mechanism by which this chemical ...

The Fibonacci dimension fdim(G) of a graph G was introduced in [7] as the smallest integer d such that G admits an isometric embedding into Qd, the d-dimensional Fibonacci cube. A somewhat new combinatorial characterization of the Fibonacci dimension is given, which enables more comfortable proofs of some previously known results. In the second part of the paper the Fibonacci dimension of the r...

Application of topological properties and graph theory to benzenoid hydrocarbons allowed us to construct an effective approach interpreting ring current formation in molecules when exposed to an external magnetic field. Transformation of unexcited canonical structures for molecules of 34 benzenoid hydrocarbons into circuit structures and then to directed circuit structures allowed us to define ...

The local aromaticity of a series of benzenoid systems was determined through the use of structurally (HOMA) and magnetically (NICS) based measures, and also by using a new electronically based indicator of aromaticity, the para-delocalization index (PDI). The results were compared with the predictions of Clar’s aromatic -sextet rule. It is found that, for all analyzed benzenoid hydrocarbons ha...