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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1 Six-Membered Rings . . . . . . . . . . . 2 F o u r - M e m b e r e d Rings . . . . . . . . . . . 6 Conclusion . . . . . . . . . . . . . . 7 Acknowledgement . . . . . . . . . . . . . 8 References and Notes . . . . . . . . . . . . 37 37 38 38 39 39 * A s s o c i a t e d w i t h the C N R S , U A 506. Topics in Current Chemistry,Vol. g. g. Li2). According to this theory, the n systems of aromatic hydrocarbons are expected to be unstable in a regular geometry and to be more stable in an alternated one.

R. Astr. Soc. 196:269 11. L~ger A, Puget JL (1984) Astron. Ap. 137:L5 12. Allamando|a LJ, Tielens AGGM, Barker JR (1985) Ap. J. (Letters) 290:L25 13. Allamandola LJ, Tielens AGGM, Barker JR (t987) In: L6ger A, d'Hendecourt LB, Boccara N (eds) Polycyclic aromatic hydrocarbons and astrophysics. D. Reidel, Dordrecht p 255 14. Duley WW (1989) In: Allamandola LJ, Tielens AGGM (eds) Interstellar dust. Kluwer, Dordrecht p 141 15. Cohen M, Allamandola LJ, Tielens AGGM, Bregman JD, Simpson JP, Witteborn F, Wooden D, Rank D (1986) Ap.

Rumer diagrams for N = 6 and S = 0 that the spins of electrons i and j are singlet coupled, and this corresponds to the occurrence in the spin function of a factor of (1/1/5) (~(i) 130) - 13(/) ~(j)) 44 (3) The Spin-Coupled Valence Bond Description The orbitals are expanded in a basis set of atom-centered basis functions Zp in the form q~, = ~, c~pxp (4) p much as in MO theory. The coefficients cup and the spin-coupling coefficients CSk are all optimized simultaneously so as to minimize t~e total energy.

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