On the aromatic stabilization of benzenoid hydrocarbons

Aromatic Properties of Fully-benzenoid Hydrocarbons

We consider a family of structurally closely related fully-benzenoid hydrocarbons of increasing number of fused benzene rings. Local and global aromatic properties of such molecules are investigated with a particular interest in investigating the role of the finite size of such molecules in modelling the high-polymer or even graphite. An interesting alternation of local properties for benzene r...

Estrada Index of Benzenoid Hydrocarbons

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...

Open-Shell Benzenoid Polycyclic Hydrocarbons

Graphene has been found to be an attractive material since its discovery in 2004 and has drawn enormous interest among researchers owing to its intrinsic electronic and magnetic properties. An indefinitely large graphene sheet, if cut along the two edge directions, can generate two distinct, well-defined small graphene nanoribbons (GNRs), which may be classified into “zigzag” edge (1, transpoly...

Some Observations on the Topological Resonance Energy of Benzenoid Hydrocarbons*

Two empirical rules are formulated for the topological resonance energy (TRE) of benzenoid hydrocarbons: (a) TRE is roughly linear function of the number of Kekule structures, and (b) in a homologous series containing a linear polyacene fragment, TRE is a linear function of the length of this fragment. In certain cases, however, the TRE model leads to incorrect predictions. There exist pairs of...

On Additivity of Heats of Atomization of Benzenoid Hydrocarbons