A unified theory of the stability of benzenoid hydrocarbons
- 1 April 1987
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 31 (4) , 581-590
- https://doi.org/10.1002/qua.560310404
Abstract
The spectral density operator technique is proved to be a convenient tool for derivation of approximate topological formulae for total pi‐electron energy (Epi) of benzenoid hydrocarbons (BHs). Developed mathematical formalism points out a common origin of three different measures for the stability of BHs, namely: resonance energy (RE), number of Kekule structures (K) and HOMO‐LUMO separation (XHL). In turn, a novel topological invariant corresponding to “normalized” RE is derived. Numerical calculations for a representative set of BHs demonstrate effectiveness of the present approach. Various approaches to an estimation of BH stabilities are discussed.Keywords
This publication has 21 references indexed in Scilit:
- Evaluation of HOMO-LUMO separation and homologous linearity of conjugated moleculesPure and Applied Chemistry, 1983
- Failures of the topological resonance energy methodTheoretical Chemistry Accounts, 1980
- Graph theory and molecular orbitals. 19. Nonparametric resonance energies of arbitrary conjugated systemsJournal of the American Chemical Society, 1977
- Resonance theory and the enumeration of Kekule structuresJournal of Chemical Education, 1974
- Resonance energies of aromatic hydrocarbons. Quantitative test of resonance theoryJournal of the American Chemical Society, 1973
- Dewar resonance energyJournal of Chemical Education, 1971
- Properties of the Latent Roots of a Matrix: The Estimation of π-Electron EnergiesThe Journal of Chemical Physics, 1971
- Hueckel molecular orbital .pi. resonance energies. New approachJournal of the American Chemical Society, 1971
- Ground states of conjugated molecules. XI. Improved treatment of hydrocarbonsJournal of the American Chemical Society, 1969
- Ground States of Conjugated Molecules. II. Allowance for Molecular Geometry1a,bJournal of the American Chemical Society, 1965