Estimating and Approximating the Total 7r-Electron Energy of Benzenoid Hydrocarbons
نویسندگان
چکیده
I. Gutman, J. H. Koolen, V. Moulton, M. Parac, T. Soldatović, and D. Vidović Faculty of Science, University of Kragujevac, P. O. Box 60, YU-34000 Kragujevac, Yugoslavia a FSPM-Strukturbildungsprozesse, University of Bielefeld, D-33501 Bielefeld, Germany b Physics and Mathematics Department (FMI), Mid Sweden University, Sundsvall, S-85170, Sweden c Faculty of Physical Chemistry, University of Belgrade, YU-11001 Beograd, Yugoslavia
منابع مشابه
The Most Stable Class of Benzenoid Hydrocarbons and Their Topological Characteristics - Total Resonant Sextet Benzenoids Revisited
Polycyclic aromatic hydrocarbons that we previously called total resonant sextet (TRS) benzenoids are revisited within the framework of recent experimental findings. A benzenoid transformation called leapfrogging generates TRS benzenoids. There are 13, 30, and 114 TRS benzenoid isomers with formulas C72H26, C96H30, and C102H32, respectively. “The leapfrogs of benzenoids are 2-factorable” is a s...
متن کاملOn discriminativity of vertex-degree-based indices
A recently published paper [T. Došlić, this journal 3 (2012) 25-34] considers the Zagreb indices of benzenoid systems, and points out their low discriminativity. We show that analogous results hold for a variety of vertex-degree-based molecular structure descriptors that are being studied in contemporary mathematical chemistry. We also show that these results are straightforwardly obtained by u...
متن کاملSome 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...
متن کاملHow to Find the Fries Structures for Benzenoid Hydrocarbons
An efficient algorithm leading to the Fries canonical structure is presented for benzenoid hydrocarbons. This is a purely topological approach, which is based on adjacency matrices and the Hadamard procedure of matrix multiplication. The idea is presented for naphthalene, as an example. The Fries canonical-structures are also derived for anthracene, coronene, triphenylene, phenanthrene, benz[a]...
متن کاملIsomer enumeration of nonradical strictly peri-condensed polycyclic aromatic hydrocarbons
JERRY RAY DIAS. Can. J. Chem. 62, 2914 (1984). A new concept for isomer enumeration of peri-condensed benzenoid hydrocarbons (PAH6) based on the enumeration of their excised internal structures is presented. Formulas corresponding only to strictly peri-condensed benzenoid hydrocarbons can be identified from a previously derived Formula Periodic Table for PAH6. The number of benzenoid PAH6 isome...
متن کامل