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

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 house: The proof and Implications

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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. Quant. Chem. 24: 373; (d) Epiotis ND (1984) Nouv. J. Chim. 8: 11; (e) For a discussion, see Ref [6] 10. Berry RS (1961) J. Chem. Phys. 35: 29, 2253 11. Shaik SS, Hiberty PC, Ohanessian G, Lefour J-M (t985) Nouv. J. Chim.

In general, it is important to include all of the modes of spin coupling, especially when considering the making or breaking of chemical bonds. The spin-coupled wavefunction may be written in the form [5] s~ IY~ S M -~t (1) Cskd(qh cP2 .. • q~NOs~; N k) where the CSk are called spin-coupling coefficients, d is the antisymmetrizer, q~,(r,) is one of the spatial orbitals, and OSM;k N is an N-electron spin function. The spin functions (and thus the total wavefunction) are eigenfunctions of g2 and of S~, with eigenvalues S(S + 1) h 2 and Mh, respectively.

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 . . .

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