Advances in the Theory of Benzenoid Hydrocarbons by Louis J. Allamandola (auth.), Professor Dr. Ivan Gutman,

By Louis J. Allamandola (auth.), Professor Dr. Ivan Gutman, Professor Dr. Sven J. Cyvin (eds.)

Contents: L.J. Allamandola, Moffett box, CA, united states: Benzenoid Hydrocarbons in area: The proof and Implications

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30 . . 32 33 33 34 4 Distortive n-Propensity and Resonance Energy . . . . . . . 1 Q u a n t u m Mechanical Resonance Energy . . . . . . . 2 The Origin of the Thermochemical Resonance Energy . . . . 4,3 The Relationship Between T R E and Q M R E . . . . . . 5 Hetero~mnulenes . . . . . . . . . . . . . 1 Six-Membered Rings . . . . . . . . . . . 2 F o u r - M e m b e r e d Rings . . . . . . . . . . . 6 Conclusion . . . . . . . . . . .

For benzene, with the orbitals ordered q)l to cp6 around the ring, we find that the spin couplings corresponding to Kekul6 structures (R1 and R4) contribute 40% each and that those corresponding to para-bonded or Dewar structures (R2, R3 and Rs) contribute 6½% each. These values are very close to those given many years ago by Pauling [12] in his original, and much simplified, classical VB calculation, and discussed by Coulson [13] in his text book. The difference in energy between one of the Kekulr-type structures (R1) and the full spin-coupled wavefunction, with all five Ruiner structures, can reasonably be termed the resonance energy.

27: 2219 5. Saxe P, Schaefer HF (1983) J. Amer. Chem. Soc. 105:1760 6. Shaik SS, Hiberty PC, Lefour J-M, Ohanessian G (1987) J. Amer. Chem. Soc. 109:363 7. Shaik SS, Hiberty PC, Ohanessian G, Lefour J-M (1988) J. Phys. Chem. 92:5086 8. Shaik SS, Hiberty PC (1985) J. Amer. Chem. Soc. 107:3089 9. (a) Longuet-Higgins HC, Salem L (1959) Proc. Roy. , A251: 172; (b) Salem L (1972) The Molecular Theory of Conjugated Systems, Benjamin, Reading, MA, p 103-106, 494-505; (c) Paldus J, Chin E (1983) Int. J.

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