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By Shaik S., Shurki A., Danovich D.

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Extra info for A Different Story of pi;-Delocalizations - The Distortivity of pi;-Electrons and Its Chemical Manifestations

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The b2u oscillation in the ground state is dominated by the Kekule´ structures drawn at the bottom ends, near the ground-state curve, whereas in the excited state the b2u oscillation is dominated by the Kekule´ structures drawn at the upper part of the diagram. (b) In the ground state, the b2u oscillation (i) occurs in harmony with the bonding preference of the Kekule´ structures. In the excited state, the oscillation occurs in mismatch with the bonding features of the Kekule´ structures (ii). Scheme 35.

Phys. Lett. 1974, 24, 168. (b) Hochstrasser, R. ; Wessell, J. E. Chem. Phys. Lett. 1974, 24, 1. ; Neusser, H. ; Schlag, E. W. J. Chem. Phys. 1977, 66, 386. Robey, M. ; Schlag, E. W. J. Chem. Phys. 1977, 67, 2775. (a) Ozkabak, A. ; Berman, J. M. Chem. Phys. Lett. 1990, 168, 253. ; Rava, R. ; Goodman, L. J. Phys. Chem. 1984, 88, 5503. ; Berman, J. ; Ozkabak, A. G. J. Chem. Phys. 1989, 90, 2544. (d) Ozkabak, A. ; Wiberg, K. B. J. Chem. Phys. 1990, 92, 4115. ; Haas, Y. J. Chem. Phys. 1995, 103, 20.

Chem. 1994, 106, 1252. (181) Choi, C. ; Kertesz, M. Personal communication. (182) (a) Jean, Y. Nouv. J. Chim. 1980, 4, 11. ; Marty, R. ; De Mayo, P. J. Am. Chem. Soc. 1971, 93, 3071. ; Shaik, S. Helv. Chim. Acta 1992, 75, 539. , Shaik, S. Unpublished results. ; Kutzelnigg, W. Chem Phys. Lett. 1993, 205, 563. (186) Garratt, P. J. Aromaticity; Wiley: New York, 1986; pp 46, 240, and 269. ; Schleyer, P. v. ; Schreiner, P. R. Angew. , Int. Ed. Engl. 1998, 37, 1945; Angew. Chem. 1998, 110, 2045. ; Haas, Y.

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A Different Story of pi;-Delocalizations - The Distortivity of pi;-Electrons and Its Chemical Manifestations by Shaik S., Shurki A., Danovich D.


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