Hueckel molecular orbital .pi. resonance energies. Benzenoid hydrocarbons

1971 ◽  
Vol 93 (10) ◽  
pp. 2413-2416 ◽  
Author(s):  
B. Andes Hess ◽  
L. J. Schaad
Keyword(s):  
Molecular Orbital ◽  
Benzenoid Hydrocarbons ◽  
Resonance Energies

Topological Resonance Energy of Very Large Benzenoid Hydrocarbons

1981 ◽  
Vol 36 (2) ◽  
pp. 128-131 ◽  
Author(s):  
Ivan Gutman
Keyword(s):  
Resonance Energy ◽  
Approximate Expression ◽  
Benzenoid Hydrocarbons ◽  
Simple Manner ◽  
Resonance Energies ◽  
Structural Formulae ◽  
Topological Resonance Energy

Abstract An approximate expression is obtained for the resonance energy of benzenoid hydrocarbons. The resonance energy is shown to depend in a simple manner on the number of six-membered cycles and on the number of Kekule structural formulae of the molecule. By this approach, the resonance energies of very large benzenoid hydrocarbons can be determined.

Hueckel molecular orbital .pi. resonance energies. New approach

1971 ◽  
Vol 93 (2) ◽  
pp. 305-310 ◽  
Author(s):  
B. Andes Hess ◽  
Lawrence J. Schaad
Keyword(s):  
Molecular Orbital ◽  
New Approach ◽  
Resonance Energies

scholarly journals Stability order of isomeric benzenoid hydrocarbons and Kekulé structure count

2009 ◽  
Vol 74 (2) ◽  
pp. 155-158 ◽  
Author(s):  
Slavko Radenkovic ◽  
Ivan Gutman
Keyword(s):  
Electron Energy ◽  
Thermodynamic Stability ◽  
Anomalous Behavior ◽  
Kekulé Structure ◽  
Benzenoid Hydrocarbons ◽  
Total Electron ◽  
Total Electron Energy ◽  
Structure Count ◽  
Resonance Energies ◽  
Stability Order

The commonly accepted opinion that the thermodynamic stability of isomeric benzenoid hydrocarbons (assessed by their total ?-electron energy and various resonance energies) increases with increasing number of Kekul? structures is shown to be violated in numerous cases. The smallest examples of such anomalous behavior are two hexacyclic pericondensed benzenoids of formula C24H14 and several pairs of heptacyclic catacondensed benzenoids of formula C30H18.

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