A novel nomenclature of polycyclic aromatic hydrocarbons without using graph centre

In this paper, we develop a novel adjacency matrix, He-matrix, corresponding to the dualist graph. Without using the graph center concept, we advance a novel nomenclature of polycyclic aromatic hydrocarbons. Further, we derive some distinguishing theorems about PAH molecules and present some results of our automatic derivatization and automatic classification counting of fused PAH molecules.     

Large cycles in random generalized Johnson graphs

This paper studies thresholds in random generalized Johnson graphs for containing large cycles, i.e. cycles of variable length growing with the size of the graph. Thresholds are obtained for different growth rates.     

Two Hamiltonian cycles

If the line graph of a graph G decomposes into Hamiltonian cycles, what is G? We answer this question for decomposition into two cycles.     

Oriented hypergraphs: Balanceability

An oriented hypergraph is an oriented incidence structure that extends the concepts of signed graphs, balanced hypergraphs, and balanced matrices. We introduce hypergraphic structures and techniques that generalize the circuit classification of the signed graphic frame matroid to any oriented hypergraphic incidence matrix via its locally-signed-graphic substructure. To achieve this, Camion's algorithm is applied to oriented hypergraphs to provide a generalization of reorientation sets and frustration that is only well-defined on balanceable oriented hypergraphs. A simple partial characterization of unbalanceable circuits extends the applications to representable matroids demonstrating that the difference between the Fano and non-Fano matroids is one of balance.     

Hamilton cycles in line graphs of 3-hypergraphs

We prove that every 52-connected line graph of a rank 3 hypergraph is Hamiltonian. This is the first result of this type for hypergraphs of bounded rank other than ordinary graphs.     

On bandwidth sums of graphs

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Two-Arc Transitive Graphs and Twisted Wreath Products

The paper addresses a part of the problem of classifying all 2-arc transitive graphs: namely, that of finding all groups acting 2-arc transitively on finite connected graphs such that there exists a minimal normal subgroup that is nonabelian and regular on vertices. A construction is given for such groups, together with the associated graphs, in terms of the following ingredients: a nonabelian simple group T, a permutation group P acting 2-transitively on a set , and a map F : Tsuch that x = x ^–1 for all x F() and such that Tis generated by F(). Conversely we show that all such groups and graphs arise in this way. Necessary and sufficient conditions are found for the construction to yield groups that are permutation equivalent in their action on the vertices of the associated graphs (which are consequently isomorphic). The different types of groups arising are discussed and various examples given.     

Estimations of subgraph positions in molecular graphs and their common subgraph peculiarities

Some questions emerged from electronic data processing of molecular structures (graphs) and its fragments have been considered in this work. Quantitative estimations of subgraph positions in molecular graphs are presented and some properties of their maximal common subgraphs are described.     

Computer generation of chemical structures from known fragments

The interactive generation of chemical structures from given fragments is described and discussed. It is implemented as a part of our expert system CARBON, based on C-13 NMR spectra. As it is designed, this program can also be a useful tool in the structure elucidation process when information on parts of the structure is obtained by other means (IR, mass and other spectrometries, chemical analysis, other relevant information). The topological characteristics of candidate fragments are first chosen interactively and then the elements are connected in all topologically possible ways. In the following step, the topological building blocks are substituted by chemical structural fragments resulting in a set of all chemical structures consistent with the input information.     

Three-dimensional aromaticity in deltahedral boranes and carboranes

Methods derived from topology and graph theory indicate that the deltahedral boranes B _n H _n ^2– and the corresponding carboranes C₂B_n–2H _n (6 n 12) may be regarded as three-dimensional delocalized aromatic systems in which surface bonding and core bonding correspond to -bonding and -bonding, respectively, in planar polygonal two-dimensional hydrocarbons CinnH _n ^(n–6)+ (n=5/7). The two extreme types of topologies which may be used to model core bonding in deltahedral boranes and carboranes are the deltahedral (D _n ) topology based on the skeleton of the underlying deltahedron and the complete (K _n ) topology based on the corresponding complete graph. Analyses of the Hoffmann-Lipscomb LCAO extended Hückel computations, the Armstrong—Perkins—Stewart self-consistent molecular orbital computations, and SCF MOab initio GAUSSIAN-82 computations on B₆H₆ ^2– indicate that the approximation of the atomic orbitals by the sum of the molecular orbitals, as is typical in modernab initio computations, leads to significantly weaker apparent core bonding approximated more closely by deltahedral (D _n ) topology than by complete (K _n ) topology.This work was presented at the Workshop The Modern Problems of Heteroorganic Chemistry sponsored by the A. N. Nesmeyanov Institute of Organoelement Compounds of the Russian Academy of Sciences (May 8–13, 1993).Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1353–1360, August, 1993.