A Different Story of pi;-Delocalizations - The Distortivity by Shaik S., Shurki A., Danovich D.

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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J. Org. Chem. 1986, 51, 3907. (20) Kutzelnigg, W. Einfuehrung in die Theoretische Chemie. ; VCH: Weinheim, 1978; pp 308-317. (21) Coulson, C. ; Dixon, W. T. Tetrahedron 1962, 17, 215. ; Chin, E. Int. J. Quantum Chem. 1983, 24, 373. ; Grey, M. G. Int. J. Quantum Chem. 1983, 24, 395. ; Takahashi. M. Int. J. Quantum Chem. 1984, 25, 423. ; Paldus, J. Int. J. Quantum Chem. 1984, 26, 349. (26) Dijkstra, F. D. Dissertation, The University of Utrecht, The Netherlands, 2000; p 119. (27) Minkin, V. ; Glukhovtsev, M.

J. Chem. Phys. 1976, 64, 3077. ; Ito, M. Chem. Phys. 1977, 23, 141. ; Maluendes, S. ; Dupuis, M. J. Chem. Phys. 1993, 98, 974. , Hohlneicher, G. Chem. , 1994, 181, 185. , Haas, Y. Chem. , 1994, 186, 303. ; Shaik, S. J. Phys. Chem. 1995, 99, 16558. ; Cooper, D. ; Raimondi, M. J. Chem. , Chem. Commun. 1989, 675. Consider the excitation gap in the VB diagram in Figure 5 with π-curves only. For an antiaromatic case with 4N electrons, the gap is (2N)∆EST, where ∆EST is the singlet-triplet excitation energy of a π-bond.

The attractive π-triplet curve does not originate in avoided crossing as described for the singlet Kekule´ structures. This feature as well as the magnetic properties of triplet states will be discussed in a forthcoming publication. Wenthold, P. ; Hrovat, D. ; Borden, W. ; Lineberger, W. C. Science 1996, 272, 1456. A simple explanation of the uniformity in the 3A2g state of C4H4 appears in ref 13. Baldridge, K. ; Siegel, J. S. Angew. , Int. Ed. Engl. 1997, 36, 745; Angew. Chem. 1997, 109, 765. ; Shaik, S.

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