Bond resonance energies of polycyclic benzenoid and non-benzenoid hydrocarbons

1996 ◽  
pp. 2185 ◽  
Author(s):  
Jun-ichi Aihara
Keyword(s):  
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.

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.

Accurate heats of atomization and accurate bond lengths.: I. Benzenoid hydrocarbons

1968 ◽  
Vol 46 (12) ◽  
pp. 2027-2040 ◽  
Author(s):  
Donald H. Lo ◽  
M. A. Whitehead
Keyword(s):  
Bond Energies ◽  
Benzenoid Hydrocarbons ◽  
Bond Lengths ◽  
Consistent Field ◽  
Resonance Energies ◽  
Self Consistent Field ◽  
Individual Bond ◽  
Semi Empirical ◽  
Practical Accuracy ◽  
Sigma Bond

A semi-empirical P.P.P. type s.c.f.m.o. method has been developed to calculate, with practical accuracy, heats of atomization (at 25 °C), bond lengths, and resonance energies of benzenoid hydrocarbons. Sigma bond energies Eσb are estimated simultaneously with the pi bond energies Eπb in this method. Self-consistent field bond lengths are obtained, by minimization of the total bond energy, Eσb + Eπb, with respect to each individual bond length. The empirical resonance energies are calculated and a new term, the stabilization energy per CC bond, is introduced.

Kekulé structures and resonance energies of benzenoid hydrocarbons

1975 ◽  
Vol 16 (10) ◽  
pp. 755-758 ◽  
Author(s):  
Robert Swinborne-Sheldrake ◽  
William C. Herndon ◽  
Ivan Gutman
Keyword(s):  
Kekulé Structures ◽  
Benzenoid Hydrocarbons ◽  
Resonance Energies
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