Harmonic oscillator stabilization energy (HOSE) is defined as the negative value of deformation energy necessary to transform a molecule from its natural geometry to its Kekule structure with purely single and double bonds. It was found that HOSE-values for dimers of carboxylic acids with centrosymmetric hydrogen bonds are well related (correlation coeff. r = 0.972) to the Ro . . . o distances ...

One-dimensional polymer refers here to a polymer with a variable size in only one dimension. A new method for enumeration of Kekulć structures in such polymeric conjugated hydrocarbons is presented. It is quite general, but still efficient and simple to use. It is especially usefu1 for evaluation of the Kekule structure count, K, in polymers with regular structure, i. e. in those built up of eq...

An open-ended carbon nanotube or a tubule is a part of some regular hexagonal tessellation of a cylinder. A tubule T is said to be k-resonant if for every k (or fewer) pairwise disjoint hexagons, the subgraph obtained from T by deleting all the vertices of these hexagons must have a Kekule structure (perfect matching) or must be empty. The 1-resonant tubules can be constructed by an approach pr...

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Kekule structures are transformed into the subspace of their double bonds to yield the correspondilng factor graphs, orig.inally called submolecules (8. E 1Bas i 1, Internat. J. Quantum Chem. 21 (1982) 771). A graiph-theoretical analysis of factor graphs is presented for certain classes o,f benzeno1i:d hydrocarbons. Such an analysis led to expressions for .the construction of sextet polynomials...

Topological resonance energy (TRE) is a theoretical index which was discovered a few years ago1,2 and which can be used for describing the aromaticity and related properties of conjugated n-electron systems. Although the TRE method has limitations and fails in the case of some conjugated radicals and ions3, for a large number of systems of interest in chemistry (i. e. singlet ground state molec...