A class of approximate topological formulas for total π-electron energy
- 15 February 1977
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 66 (4) , 1652-1655
- https://doi.org/10.1063/1.434088
Abstract
A class of approximate topological formulas, Eqs. (12), (15), (25), and (27) for total π‐electron energy E is derived. These formulas reflect the dependence of E on a number of structural details of the molecule: the number of atoms, bonds, rings, and nonbonding MO’s, the ring size, the algebraic structure count, and the branching. The formulas are obtained using analytical considerations and contain no fitting parameters.Keywords
This publication has 18 references indexed in Scilit:
- Characterization of molecular branchingJournal of the American Chemical Society, 1975
- An Extension of the Hückel 4N + 2 Rule to Polycyclic Non-alternant Conjugated HydrocarbonsCanadian Journal of Chemistry, 1975
- A topological index for the total?-electron energyTheoretical Chemistry Accounts, 1975
- Resonance theory and the enumeration of Kekule structuresJournal of Chemical Education, 1974
- Why is the delocalization energy negative and why is it proportional to the number of .pi. electronsJournal of the American Chemical Society, 1973
- A Graphical Model of a Class of MoleculesInternational Journal of Mathematical Education in Science and Technology, 1973
- Properties of the Latent Roots of a Matrix: The Estimation of π-Electron EnergiesThe Journal of Chemical Physics, 1971
- Stability of molecules containing nonalternant ringsJournal of the American Chemical Society, 1969
- The bond orders of alternant hydrocarbon moleculesProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1955
- On the calculation of the energy in unsaturated hydrocarbon moleculesMathematical Proceedings of the Cambridge Philosophical Society, 1940