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

ISBN-10: 0387515054

ISBN-13: 9780387515052

ISBN-10: 3540515054

ISBN-13: 9783540515050

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

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9 kcal/mol for AE". If one now neglects the dependency of AE ~ on the type of coupling between the r~ electrons, one gets the value - 0 . 5 kcal/mol for AE". 4 kcal/mol. Therefore, the high computational level confirms the previous conclusions of the respective roles of cr and n driving forces in allyl. One may note anyway that the properties of conjugated hydrocarbons, for example benzene, are well reproduced even with small basis sets and without n-CI [6]. 4 Distortive n-Propensity and Resonance Energy The above computational results show that the n systems of benzene, allyl and cyclobutadiene are stabilized in an alternated geometry of Kekul6 type, with respect to fully detocalized systems in symmetrical geometry.

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J. 341:270 55. Allamandola LJ, Sandford SA (1988) In: Bailey ME, Williams DA (eds) Dust in the universe Cambridge University Press p 229 56. Cohen M, Tielens AGGM, Allamandola LJ (1985) Ap. J. (Letters) 299:L93 57. Castelaz MW, Sellgren K, Werner MW (1987) Ap. J. 313:853 58. Sellgren K (1989) In: Allamandola LJ, Tielens AGGM (eds) Interstellar dust, Kluwer, Dordrecht, p 103 59. Boulanger F, Beichman C, Desert FX, Helou G, Perault M, Ryter C (1988) Ap. j. 332:328 60. Russell RW, Soifer BT, Willner SP (1977) Ap.

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


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